Master’s studies

# Syllabus for Density Functional Theory (DFT) II

Täthetsfunktionalteori (DFT) II

## Syllabus

• 5 credits
• Course code: 1FA585
• Education cycle: Second cycle
• Main field(s) of study and in-depth level: Physics A1F
• Grading system: Fail (U), 3, 4, 5
• Established: 2013-03-21
• Established by: The Faculty Board of Science and Technology
• Revised: 2015-04-20
• Revised by: The Faculty Board of Science and Technology
• Applies from: week 30, 2015
• Entry requirements: 120 credits with Density Functional Theory (DFT) I.
• Responsible department: Department of Physics and Astronomy

## Learning outcomes

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

• account for how a typical DFT program is constructed.
• account for different methods/basis-­‐sets are used to solve the Kohn-­‐Sham equations in different materials/systems.
• determine the different convergence properties of different basis-­sets.
• be able to implement and use numerical quadrature in order to calculate the matrix elements of the exchange correlation potential and the exchange correlation energy.
• program a DFT program in matlab to be used for self consistent computation of the charge density and total energy of some simple systems, using a suitable basis set.

## Content

Functionals, Numerical Quadrature, basis set superposition error, self-consistency, Hartree-Fock, Perdew-Burke-Ernzerhof-funktionalen (PBE), lokala täthetsapproximation (LDA), Fockian, Density matrix, Exchange-correlation energy/functional/matrix

## Instruction

Lectures and computer labs.

## Assessment

Hand in assignment in the form of a computer program.

## Syllabus Revisions

Applies from: week 13, 2015

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

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

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Mandatory

• Szabo, Attila; Ostlund, Neil S. Modern quantum chemistry : introduction to advanced electronic structure theory

1. ed., rev.: Mineola, N.Y.: Dover, 1996

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