2 - WIEN 2k

Dirac equation in a spherical potentialScalar relativistic approximationApproximation that the spin-orbit term is small⇒ neglect SOC in radial functions (and treat it by perturbation theory)g → ~~No SOC ⇒ Approximate radial functions:f n→ f−h1 ddr~ hdg~( l 1)⎡ h l +222⎛ 2 nl ⎞r Vg~2⎜ ⎟ + ⎢ +2 ⎥ nl−2 22Mer ⎝ dr ⎠ 2Mer 4Mecdg~2M c dr⎣⎤⎦hnκg nldVdrdg~drnlκ= ε ' g~nland fnl=with the normalization condition: ( ~ 2 2 2∫ gnl+ fnl) r dr = 1enlnl~