Difference between revisions of "Hauptseminar Porous Media SS 2021/ab initio MD"
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|number=1 | |number=1 | ||
|topic=Density functional theory based MD | |topic=Density functional theory based MD | ||
| − | |speaker= | + | |speaker= Konstantin Nikolaou |
| − | |date= | + | |date=2021-05-14 |
| − | |time= | + | |time=14:30 |
|tutor=[[Azade Yazdanyar]] | |tutor=[[Azade Yazdanyar]] | ||
| − | |handout= | + | |handout=[https://ilias3.uni-stuttgart.de/goto_Uni_Stuttgart_crs_2347449.html] |
}} | }} | ||
== Contents == | == Contents == | ||
| − | In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which | + | 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. |
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. | 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. | ||
| − | 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 | + | 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. |
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. | 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. | ||
== Main points to be discussed == | == Main points to be discussed == | ||
| − | * The many-body problem | + | * The many-body problem, electronic structure and Schrödinger's equation |
| − | |||
* The Hohenberg-Kohn density functional theory | * The Hohenberg-Kohn density functional theory | ||
* The Kohn-Sham ansatz | * The Kohn-Sham ansatz | ||
| − | * | + | * ''Ab initio'' MD |
| + | * Strengths and limitations of DFT and AIMD | ||
== Literature == | == Literature == | ||
| − | |||
<bibentry pdflink="yes"> | <bibentry pdflink="yes"> | ||
becke14a | becke14a | ||
| − | |||
argaman00a | argaman00a | ||
tuckerman02b | tuckerman02b | ||
| − | |||
| − | |||
jensen06a | jensen06a | ||
</bibentry> | </bibentry> | ||
Latest revision as of 11:13, 5 August 2021
- Date
- 2021-05-14
- Time
- 14:30
- Topic
- Density functional theory based MD
- Speaker
- Konstantin Nikolaou
- Tutor
- Azade Yazdanyar
- Handout
- [1]
Contents
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.
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.
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.
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.
Main points to be discussed
- The many-body problem, electronic structure and Schrödinger's equation
- The Hohenberg-Kohn density functional theory
- The Kohn-Sham ansatz
- Ab initio MD
- Strengths and limitations of DFT and AIMD
Literature
-
A. D. Becke.
Perspective: Fifty years of density-functional theory in chemical physics.
The Journal of Chemical Physics 140(18):18A301, 2014.
[DOI] -
Nathan Argaman, Guy Makov.
Density functional theory: An introduction.
American Journal of Physics 68(1):69-79, 2000.
[DOI] -
Mark E Tuckerman.
Ab initio molecular dynamics: basic concepts, current trends and novel applications.
Journal of Physics: Condensed Matter 14(50):R1297–R1355, 2002.
[DOI] -
Frank Jensen.
Introduction to Computational Chemistry.
Edition 2.
Wiley-VCH Verlag GmbH, 2006. ISBN: 978-0-470-01187-4.
[PDF] (728 KB)