Density Functional Theory (DFT) II
Syllabus, Master's level, 1FA585
- 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, 26 March 2021
- Responsible department
- Department of Physics and Astronomy
Entry requirements
120 credits with Density Functional Theory (DFT) I. Proficiency in English equivalent to the Swedish upper secondary course English 6.
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.
If there are special reasons for doing so, an examiner may make an exception from the method of assessment indicated and allow a student to be assessed by another method. An example of special reasons might be a certificate regarding special pedagogical support from the disability coordinator of the university.