Master’s studies

# Syllabus for Density Functional Theory (DFT) I

Täthetsfunktionalteori (DFT) I

## Syllabus

• 5 credits
• Course code: 1FA584
• Education cycle: Second cycle
• Main field(s) of study and in-depth level: Physics A1N
• Grading system: Fail (U), 3, 4, 5
• Established: 2013-03-21
• Established by: The Faculty Board of Science and Technology
• Revised: 2018-05-28
• Revised by: The Faculty Board of Science and Technology
• Applies from: week 30, 2018
• Entry requirements: 120 credits with quantum physics/quantum mechanics.
• Responsible department: Department of Physics and Astronomy

## Learning outcomes

On completion of the course, the student should be able to

• account for the fundamental background of Density Functional Theory (DFT).
• explain how electron correlation is defined and how it is approximated within DFT and compare these approximations to other correlated methods.
• explain the Hohenberg-Kohn theorems and their application.
• account for the Kohn-Sham equations and density functionals, such as Slater’s X-alpha and the Local Density Approximation (LDA).
• illustrate the difference between more modern functionals such as the PBE and B3LYP functionals and earlier functionals, such as the LDA functional.
• identify the areas within computational physics where DFT generally performs well and also areas where the theory fails in predicting properties of bulk materials or molecules.
• to be able to determine, from a physical context, weather or not the properties of a certain material can be studied by means of DFT or any other correlated method, and if so, select the method which is the more suitable.

## Content

Electron correlation, the Perdew-Burke-Ernzerhof functional (PBE), local density approximation (LDA), hybrid functionals (such as B3LYP), Kohn-Sham equations, Hohenberg-Kohn's Theorem, adiabatic connection, exchange correlation hole, exchange interaction, self interaction, functional derivative, Janak's theorem, transition state theory, finite temperature (Mermin) functionals, N-representability and V-representability.

Lectures

## Assessment

Project with written report and oral presentation.

## Reading list

Applies from: week 30, 2018

• Koch, Wolfram; Holthausen, Max C. A chemist's guide to density functional theory

2. ed.: Weinheim: Wiley-VCH, cop. 2001

Find in the library

Mandatory