Spin-Polarized GLLB-SC potential and efficient real time LCAO ...

Time propagation! Propagation is done with a basis set, hamiltonianand overlap are “small” matrices.! Stable! Timesteps can be larger than with grid.! Uses full matrix algebra parallerized withscaLAPACK.! Crank-Nicholson: U(dt) = O 1 2 iHdtO + 1 2 iHdt(t + dt) =U(dt, H(t)) (t) ! H(t + dt)H(t + dt/2) ⇡ 1 2 H(t)+1 H(t + dt)2(t + dt) =U(dt, H(t + dt/2)) (t)