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.

Self-consistency procedure:

Building initial charge density of a crystal using superposition of atomic densities. Recalculating

eigenvalues and eigenfunctions by iterating density/potential towards self-consistency.

• BandLab as a framework for electronic structure calculation.

Running LMTART under BandLab.

Doing self-consistency with BandLab. Plotting charge densities and potentials for solids. Plotting FAT Bands