Navigation

Mini lecture: Introduction to the Density Functional Theory

Nov 22
All-Day
22. November 2019
ZISC, Room 0.02-142, Martensstr. 5a, Erlangen

Beginning: 9 am

Introduction to Density Functional Theory (IDFT)
Classification: Computational methods (C), discrete approaches
Lecturer: Bernd Meyer
Language: English
Contents:

* Introduction to the basic concept of density functional theory (DFT)
* Overview of available functionals, discussion of their advantages and disadvantages
* Different implementations of DFT in computer codes
* Basis sets, k-point sampling, Brillouin zone integrations
* Boundary conditions: periodic versus finite cluster calculations

Objectives:
The students

* have a basic understanding of what is done in a DFT calculation
* can choose the best DFT code for a given problem
* are able to run first simple calculations
* are familiar with the pro and cons of different families of functionals
* can critically assess the results of DFT calculations in publications