Computational Band Theory: Class Schedule

Tuesdays & Thursdays, 10:30 - 11:50

Daily Course Content

Oct 1

Introduction. Many body problem. One body problem. Periodic potentials. Plane wave representation.

Oct 5

Muffin tin potential. E-dep. radial functions. Logarithmic derivitives.

Oct 8

Symmetry & plane waves: Stars. More log derivatives.

Oct 12

Pseudopotentials: speicification and Fourier transform..

Oct 15

Lowdin perturbation theory & downfolding. Log derivatives in LMTO.

Oct 20

Plane wave pseudopotential theory continued.

Oct 22

Hartree-Fock approximation. Electron gas.

Oct 27

Density functional theory. Basic theorems. Kohn-Sham theory. LDA.

Oct 29

DFT, continued. Beyond LDA. Exact expressions.

Nov 3

APW: Augmented Plane Wave Basis. Relation to plane waves. Matching of the wavefunction.

Nov 5

APW --> LAPW. Full potential.

Nov 10

Tight Binding theory. Slater-Koster method.

Nov 12

Tight binding, redux.

Nov 17

Symmetry. Symmetrizing the density. Lattice harmonics.

Nov 19

Convergence: mixing schemes. Linear, Andersen, Broyden.

Nov 24

Nov 26

Thanksgiving Day.

Dec 1

Dec 3

Dec 8

Dec 10