Difference between revisions of "Hauptseminar Porous Media SS 2021/ab initio MD"

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== Literature ==
 
== Literature ==
  
* Understanding Molecular Simulation: From Algorithms to Applications, B. Smit and D. Frenkel
+
 
* Computer simulation of liquids, M.P. Allen and D.J. Tildesley, Oxford Science Publications
 
* Molecular Modelling: Principles and Applications, A. Leach
 
 
* A bird's-eye view of density-functional theory, K. Capelle, 2002
 
* A bird's-eye view of density-functional theory, K. Capelle, 2002
 
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf
 
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf
* 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
 
 
* 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
 
* 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
 +
* Molecular Modelling: Principles and Applications, A. Leach
 
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd
 
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd

Revision as of 12:43, 7 February 2021

Date
TBA"TBA" contains an extrinsic dash or other characters that are invalid for a date interpretation.
Time
TBA
Topic
Density functional theory based MD
Speaker
TBD
Tutor
Azade Yazdanyar

Contents

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.

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.

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
  • The electronic structure and Schrödinger's equation
  • The Hohenberg-Kohn density functional theory
  • The Kohn-Sham ansatz
  • The Born-Oppenheimer approximation
  • Exchange-correlation functionals
  • Performance, accuracy and challenges

Literature

  • A bird's-eye view of density-functional theory, K. Capelle, 2002
  • The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf
  • 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
  • Molecular Modelling: Principles and Applications, A. Leach
  • Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd