Lecture 20. April14 , 2003. Using BandLab to calculate Electronic Structure of Solids
· Density functional theory for solids.
Formal Density functional theory. Kohn – Sham orbitals as Bloch waves and reducing the problem to Schroedinger’s equation.
Building initial charge density of a crystal using superposition of atomic densities. Recalculating
eigenvalues and eigenfunctions by iterating density/potential towards self-consistency.
Running LMTART under BandLab.
Doing self-consistency with BandLab. Plotting charge densities and potentials for solids. Plotting FAT Bands