Accurate time propagation method for the coupled Maxwell and Kohn-Sham equations

Phys Rev E. 2016 Aug;94(2-1):023314. doi: 10.1103/PhysRevE.94.023314. Epub 2016 Aug 22.

Abstract

An accurate method for time propagation of the coupled Maxwell and time-dependent Kohn-Sham (TDKS) equation is presented. The new approach uses a simultaneous fourth-order Runge-Kutta-based propagation of the vector potential and the Kohn-Sham orbitals. The approach is compared to the conventional fourth-order Taylor propagation and predictor-corrector methods. The calculations show several computational and numerical advantages, including higher computational performance, greater stability, better accuracy, and faster convergence.