title: Accurate time propagation method for the coupled Maxwell and Kohn-Sham equations.
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.
authors.affiliation: Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.|Department of Physics, Tianjin University, Tianjin 300072, China.
authors.forename: Yonghui
authors.initials: Y
authors.lastname: Li
authors.affiliation: Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.
authors.forename: Shenglai
authors.initials: S
authors.lastname: He
authors.affiliation: Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.
authors.forename: Arthur
authors.initials: A
authors.lastname: Russakoff
authors.affiliation: Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.
authors.forename: Kálmán
authors.initials: K
authors.lastname: Varga