Hauptseminar Porous Media SS 2021/ab initio MD

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< Hauptseminar Porous Media SS 2021
Revision as of 09:35, 10 February 2021 by Ayazdan (talk | contribs) (Literature)
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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 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 many-body wavefunction.

A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ab initio MD (AIMD), such as the Born-Oppenheimer MD. These topics will be marginally 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