Hauptseminar Porous Media SS 2021/ab initio MD
 Date
 20210514
 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 manybody wavefunction.
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use firstprinciples electronic structure methods 'on the fly' to obtain the forces, and couple it with a timestep evolution formulation. There exist various approaches to ab initio MD (AIMD), such as the BornOppenheimer MD. These topics will be marginally presented.
This is the first talk from a threepart series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.
Main points to be discussed
 The manybody problem, electronic structure and Schrödinger's equation
 The HohenbergKohn density functional theory
 The KohnSham ansatz
 Ab initio MD
 Strengths and limitations of DFT and AIMD
Literature

A. D. Becke.
Perspective: Fifty years of densityfunctional 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):6979, 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.
WileyVCH Verlag GmbH, 2006. ISBN: 9780470011874.
[PDF] (728 KB)