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.
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
Lectures and computer labs.
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.