Electronic structure calculations

Course Code :2001WETESC
Study domain:Physics
Academic year:2019-2020
Semester:1st semester
Contact hours:30
Study load (hours):84
Contract restrictions: No contract restriction
Language of instruction:English
Exam period:exam in the 1st semester
Lecturer(s)Bart Partoens

3. Course contents *

The following methods are discussed to calculate the electronic structure of molecules and crystals:

• Hartree and Hartree-Fock

• Density functional theory

• Tight-binding method

Recent papers are discussed which illustrate these methods.
Computer sessions are organized to calculate the lattice constant and band structure of some crystals using density functional theory. Here we will make use of the ABINIT code.

Also the multiband effective mass (i.e. k*p theory) will be introduced and applied on low-dimensional semiconductor systems.