Hauptseminar Porous Media SS 2021/ab initio MD
 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
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.
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, Ehrenfest dynamics, and the CarParrinello 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
 The electronic structure and Schrödinger's equation
 The HohenbergKohn density functional theory
 The KohnSham ansatz
 The BornOppenheimer approximation
Literature
 The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf

A. D. Becke.
"Perspective: Fifty years of densityfunctional theory in chemical physics".
The Journal of Chemical Physics 140(18)(18A301), 2014.
[DOI] 
Segall, M D and Lindan, P J D and Probert, M J and Pickard, Christopher James and Hasnip, P J and Clark, S J and Payne, M C.
"Firstprinciples simulation:ideas, illustrations and the CASTEP code".
Journal of Physics: Condensed Matter 14(2717–2744), 2002.
This paper marks the development of the new CASTEP code. MDS, MJP, CJP, PJH, and SJC made equal contributions to the design and development of this code. PJDL and MCP played supervisory roles. The author list is arbitary, although PJDL contributed the text.
[DOI] 
Argaman, Nathan and Makov, Guy.
"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] 
Capelle, Klaus.
"A bird'seye view of densityfunctional theory".
Brazilian Journal of Physics 36(1318–1343), 2006.
[PDF] (371 KB) [DOI] 
Rappoport, Dmitrij and Crawford, Nathan R. M. and Furche, Filipp and Burke, Kieron.
"Approximate Density Functionals: Which Should I Choose?".
In Encyclopedia of Inorganic Chemistry.
American Cancer Society, 2009.
[URL] 
Frank Jensen.
"Introduction to Computational Chemistry, 2nd Edition".
WILEYV C H VERLAG GMBH, 2006.

Andrew Leach.
"Molecular Modelling: Principles and Applications".
apud Pearson Education Ltd., 2001.