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 JOURNAL OF CHEMICAL PHYSICS 140, 18A301 (2014), Perspective: Fifty years of densityfunctional theory in chemical physics, Axel D. Beckea)
 The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf
 J. Phys.: Condens. Matter 14 (2002) 2717–2744 PII: S09538984(02)328315, Firstprinciples 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
 Density functional theory: An introduction, Nathan Argaman, and Guy Makov, : American Journal of Physics 68, 69 (2000); doi: 10.1119/1.19375
 Ab initio molecular dynamics: basic concepts, current trends and novel applications, Mark E Tuckerman 2002 J. Phys.: Condens. Matter 14 R1297
 A bird'seye view of densityfunctional theory, K. Capelle, 2002
 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

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.