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, 20 April 2015
- Responsible department
- Department of Physics and Astronomy
Entry requirements
120 credits with Density Functional Theory (DFT) 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 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.