Material App of DFT

Catalog description

The course is an introduction to materials modeling using the quantum theory of materials and first-principles computational techniques. Specifically, the use of density functional theory will be explored to solve an approximated version of the Schrodinger equation in order to obtain materials properties of metals and their alloys. The course will explore theoretical aspects of density functional theory including the clamped nuclei approximation, the exclusion principles, and the mean-field approximation. The Hartree-Fock and Kohn-Sham equations are studied. All course material will be strongly coupled to hands-on computations using Vienna ab-initio Simulation Package