Density Functional Theory (DFT) II
5 credits
Syllabus, Master's level, 1FA585
A revised version of the syllabus is available.
- Code
- 1FA585
- Education cycle
- Second cycle
- Main field(s) of study and in-depth level
- Physics A1F
- Grading system
- Pass with distinction (5), Pass with credit (4), Pass (3), Fail (U)
- Finalised by
- The Faculty Board of Science and Technology, 21 March 2013
- Responsible department
- Department of Physics and Astronomy
Entry requirements
120 credits with Density functional theory I
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 the partitioning of space in fuzzy polyhedra 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 molecules, given an atom centred basis‐set.
Content
Functionals, Numerical Quadrature, basis set superposition error, fuzzy polyheadra, self-consistency, Hartree-Fock, Perdew-Burke-Ernzerhof-funktionalen (PBE), lokala täthetsapproximation (LDA), Fockian, Density matrix, Exchange-correlation energy/functional/matrix, Lebedev quadrature.
Instruction
Lectures
Assessment
Hand in assignment in the form of a computer program.