https://www2.icp.uni-stuttgart.de/~icp/mediawiki/api.php?action=feedcontributions&user=Ayazdan&feedformat=atomICPWiki - User contributions [en]2021-02-25T02:23:50ZUser contributionsMediaWiki 1.31.12https://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25545Hauptseminar Porous Media SS 2021/ab initio MD2021-02-10T07:38:11Z<p>Ayazdan: /* Main points to be discussed */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allows us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexity, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem, electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* ''Ab initio'' MD<br />
* Strengths and limitations of DFT and AIMD<br />
<br />
== Literature ==<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
argaman00a<br />
tuckerman02b<br />
jensen06a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25544Hauptseminar Porous Media SS 2021/ab initio MD2021-02-10T07:37:50Z<p>Ayazdan: /* Main points to be discussed */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allows us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexity, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem, electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* "Ab initio" MD<br />
* Strengths and limitations of DFT and AIMD<br />
<br />
== Literature ==<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
argaman00a<br />
tuckerman02b<br />
jensen06a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25543Hauptseminar Porous Media SS 2021/ab initio MD2021-02-10T07:35:55Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allows us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexity, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
argaman00a<br />
tuckerman02b<br />
jensen06a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25542Hauptseminar Porous Media SS 2021/ab initio MD2021-02-10T07:30:24Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allows us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexity, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
segall02a<br />
argaman00a<br />
tuckerman02b<br />
jensen06a<br />
burke07a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25530Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T11:12:29Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
segall02a<br />
argaman00a<br />
tuckerman02b<br />
jensen06a<br />
burke07a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25529Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T11:12:19Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
segall02a<br />
argaman00a<br />
tuckerman02b<br />
jensen06a<br />
burke07a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25528Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T11:00:56Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
segall02a<br />
argaman00a<br />
tuckerman02b<br />
jensen06a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25527Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T10:55:17Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
segall02a<br />
argaman00a<br />
tuckerman02b<br />
capelle06a<br />
rappoport09a<br />
jensen06a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25525Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T08:41:26Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
segall02a<br />
argaman00a<br />
tuckerman02b<br />
capelle06a<br />
rappoport09a<br />
jensen06a<br />
leach01a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25524Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T07:52:07Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
* THE JOURNAL OF CHEMICAL PHYSICS 140, 18A301 (2014), Perspective: Fifty years of density-functional theory in chemical physics, Axel D. Beckea)<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* J. Phys.: Condens. Matter 14 (2002) 2717–2744 PII: S0953-8984(02)32831-5, First-principles simulation: ideas, illustrations and the CASTEP code, M D Segall1,2, Philip J D Lindan3,7, M J Probert4, C J Pickard1, P J Hasnip5, S J Clark6 and M C Payne1<br />
* Density functional theory: An introduction, Nathan Argaman, and Guy Makov, : American Journal of Physics 68, 69 (2000); doi: 10.1119/1.19375<br />
* Ab initio molecular dynamics: basic concepts, current trends and novel applications, Mark E Tuckerman 2002 J. Phys.: Condens. Matter 14 R1297<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
<br />
<br />
<br />
<bibentry pdflink="yes"><br />
jensen06a<br />
leach01a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25523Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T07:48:58Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
* THE JOURNAL OF CHEMICAL PHYSICS 140, 18A301 (2014), Perspective: Fifty years of density-functional theory in chemical physics, Axel D. Beckea)<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* J. Phys.: Condens. Matter 14 (2002) 2717–2744 PII: S0953-8984(02)32831-5, First-principles simulation: ideas, illustrations and the CASTEP code, M D Segall1,2, Philip J D Lindan3,7, M J Probert4, C J Pickard1, P J Hasnip5, S J Clark6 and M C Payne1<br />
* Density functional theory: An introduction, Nathan Argaman, and Guy Makov, : American Journal of Physics 68, 69 (2000); doi: 10.1119/1.19375<br />
* Ab initio molecular dynamics: basic concepts, current trends and novel applications, Mark E Tuckerman 2002 J. Phys.: Condens. Matter 14 R1297<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd<br />
<br />
<br />
<br />
<bibentry pdflink="yes"><br />
jensen06a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25522Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T07:48:07Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
* THE JOURNAL OF CHEMICAL PHYSICS 140, 18A301 (2014), Perspective: Fifty years of density-functional theory in chemical physics, Axel D. Beckea)<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* J. Phys.: Condens. Matter 14 (2002) 2717–2744 PII: S0953-8984(02)32831-5, First-principles simulation: ideas, illustrations and the CASTEP code, M D Segall1,2, Philip J D Lindan3,7, M J Probert4, C J Pickard1, P J Hasnip5, S J Clark6 and M C Payne1<br />
* Density functional theory: An introduction, Nathan Argaman, and Guy Makov, : American Journal of Physics 68, 69 (2000); doi: 10.1119/1.19375<br />
* Ab initio molecular dynamics: basic concepts, current trends and novel applications, Mark E Tuckerman 2002 J. Phys.: Condens. Matter 14 R1297<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25521Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T07:32:46Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
THE JOURNAL OF CHEMICAL PHYSICS 140, 18A301 (2014), Perspective: Fifty years of density-functional theory in chemical physics, Axel D. Beckea)<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
<br />
<br />
J. Phys.: Condens. Matter 14 (2002) 2717–2744 PII: S0953-8984(02)32831-5, First-principles simulation: ideas, illustrations and the CASTEP code, M D Segall1,2, Philip J D Lindan3,7, M J Probert4, C J Pickard1, P J Hasnip5, S J Clark6 and M C Payne1<br />
<br />
<br />
Density functional theory: An introduction, Nathan Argaman, and Guy Makov, : American Journal of Physics 68, 69 (2000); doi: 10.1119/1.19375<br />
<br />
Ab initio molecular dynamics: basic concepts, current trends and novel applications, Mark E Tuckerman 2002 J. Phys.: Condens. Matter 14 R1297<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25520Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T07:26:32Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25519Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T07:25:30Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ab initio MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25518Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T07:23:27Z<p>Ayazdan: /* Main points to be discussed */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
Due to the complexities of Schrödinger's equation, it can only be analytically solved for very simple systems or with rigorous simplifications, for example, the time-independent solution. DFT, on the other hand, uses the electron density to describe the energy state of the system, and is much simpler to obtain than the wavefunction.<br />
<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25514Hauptseminar Porous Media SS 2021/ab initio MD2021-02-07T10:43:28Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
Due to the complexities of Schrödinger's equation, it can only be analytically solved for very simple systems or with rigorous simplifications, for example, the time-independent solution. DFT, on the other hand, uses the electron density to describe the energy state of the system, and is much simpler to obtain than the wavefunction.<br />
<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
* Exchange-correlation functionals<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25513Hauptseminar Porous Media SS 2021/ab initio MD2021-02-07T10:30:43Z<p>Ayazdan: /* Main points to be discussed */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
Due to the complexities of Schrödinger's equation, it can only be analytically solved for very simple systems or with rigorous simplifications, for example, the time-independent solution. DFT, on the other hand, uses the electron density to describe the energy state of the system, and is much simpler to obtain than the wavefunction.<br />
<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
* Exchange-correlation functionals<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
* Understanding Molecular Simulation: From Algorithms to Applications, B. Smit and D. Frenkel<br />
* Computer simulation of liquids, M.P. Allen and D.J. Tildesley, Oxford Science Publications<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Self-Consistent Equations Including Exchange and Correlation Effects, W. Kohn and L.J. Sham, Phys. Rev. (140), A1133 (1965), DOI:https://doi.org/10.1103/PhysRev.140.A1133<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25512Hauptseminar Porous Media SS 2021/ab initio MD2021-02-07T10:30:19Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
Due to the complexities of Schrödinger's equation, it can only be analytically solved for very simple systems or with rigorous simplifications, for example, the time-independent solution. DFT, on the other hand, uses the electron density to describe the energy state of the system, and is much simpler to obtain than the wavefunction.<br />
<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and the Schrödinger equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
* Exchange-correlation functionals<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
* Understanding Molecular Simulation: From Algorithms to Applications, B. Smit and D. Frenkel<br />
* Computer simulation of liquids, M.P. Allen and D.J. Tildesley, Oxford Science Publications<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Self-Consistent Equations Including Exchange and Correlation Effects, W. Kohn and L.J. Sham, Phys. Rev. (140), A1133 (1965), DOI:https://doi.org/10.1103/PhysRev.140.A1133<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25511Hauptseminar Porous Media SS 2021/ab initio MD2021-02-07T10:28:27Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
Due the complexities of the Schrödinger's equation, it can only be analytically solved for very simple systems or with rigorous simplifications, for example, the time-independent solution. DFT, on the other hand, uses the electron density to describe the energy state of the system, and is much simpler to obtain than the wavefunction.<br />
<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger's equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and the Schrödinger equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
* Exchange-correlation functionals<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
* Understanding Molecular Simulation: From Algorithms to Applications, B. Smit and D. Frenkel<br />
* Computer simulation of liquids, M.P. Allen and D.J. Tildesley, Oxford Science Publications<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Self-Consistent Equations Including Exchange and Correlation Effects, W. Kohn and L.J. Sham, Phys. Rev. (140), A1133 (1965), DOI:https://doi.org/10.1103/PhysRev.140.A1133<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25510Hauptseminar Porous Media SS 2021/ab initio MD2021-02-07T10:27:31Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
Due the complexities of the Schrödinger's equation, it can only be analytically solved for very simple systems or with rigorous simplifications, for example, the time-independent solution. DFT, on the other hand, uses the electron density to describe the energy state of the system, and is much simpler to obtain than the wavefunction.<br />
<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and the Schrödinger equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
* Exchange-correlation functionals<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
* Understanding Molecular Simulation: From Algorithms to Applications, B. Smit and D. Frenkel<br />
* Computer simulation of liquids, M.P. Allen and D.J. Tildesley, Oxford Science Publications<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Self-Consistent Equations Including Exchange and Correlation Effects, W. Kohn and L.J. Sham, Phys. Rev. (140), A1133 (1965), DOI:https://doi.org/10.1103/PhysRev.140.A1133<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25506Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:57:56Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and the Schrödinger equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
* Exchange-correlation functionals<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
* Understanding Molecular Simulation: From Algorithms to Applications, B. Smit and D. Frenkel<br />
* Computer simulation of liquids, M.P. Allen and D.J. Tildesley, Oxford Science Publications<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Self-Consistent Equations Including Exchange and Correlation Effects, W. Kohn and L.J. Sham, Phys. Rev. (140), A1133 (1965), DOI:https://doi.org/10.1103/PhysRev.140.A1133<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25505Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:57:30Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and the Schrödinger equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
* Exchange-correlation functionals<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
* Understanding Molecular Simulation: From Algorithms to Applications, B. Smit and D. Frenkel<br />
* Computer simulation of liquids, M.P. Allen and D.J. Tildesley, Oxford Science Publications<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Self-Consistent Equations Including Exchange and Correlation Effects, W. Kohn and L.J. Sham, Phys. Rev. (140), A1133 (1965), DOI:https://doi.org/10.1103/PhysRev.140.A1133<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25504Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:32:16Z<p>Ayazdan: </p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and the Schrödinger equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
* Exchange-correlation functionals<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
TBA</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25503Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:29:57Z<p>Ayazdan: /* Main points to be discussed */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and the Schrödinger equation<br />
<br />
* The Hohenberg-Kohn density functional theory<br />
<br />
* The Kohn-Sham ansatz<br />
<br />
* The Born-Oppenheimer approximation<br />
<br />
* Exchange-correlation functionals<br />
<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
TBA</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25502Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:28:48Z<p>Ayazdan: /* Main points to be discussed */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
<br />
<br />
== Main points to be discussed ==<br />
- The many-body problem<br />
<br />
- The electronic structure and the Schrödinger equation<br />
<br />
- The Hohenberg-Kohn density functional theory<br />
<br />
- The Kohn-Sham ansatz<br />
<br />
- The Born-Oppenheimer approximation<br />
<br />
- Exchange-correlation functionals<br />
<br />
- Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
TBA</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25501Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:28:24Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
<br />
<br />
== Main points to be discussed ==<br />
- The many-body problem<br />
- The electronic structure and the Schrödinger equation<br />
- The Hohenberg-Kohn density functional theory<br />
- The Kohn-Sham ansatz<br />
- The Born-Oppenheimer approximation<br />
- Exchange-correlation functionals<br />
- Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
TBA</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25500Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:13:30Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Literature ==<br />
<br />
TBA</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25499Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:13:22Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Literature ==<br />
<br />
TBA</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25498Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:13:04Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
<br />
TBA<br />
<br />
<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented\n<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Literature ==<br />
<br />
TBA</div>Ayazdan