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

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

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