title: Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations.
abstract: Explicit integrators for real-time propagation of time-dependent Kohn-Sham equations are compared regarding their suitability for performing large-scale simulations. Four algorithms are implemented and assessed for both stability and accuracy within a plane-wave pseudopotential framework, employing the adiabatic approximation to the exchange-correlation functional. Simulation results for a single sodium atom and a sodium atom embedded in bulk magnesium oxide are discussed. While the first-order Euler scheme and the second-order finite-difference scheme are unstable, the fourth-order Runge-Kutta scheme is found to be conditionally stable and accurate within this framework. Excellent parallel scalability of the algorithm up to more than a thousand processors is demonstrated for a system containing hundreds of electrons, evidencing the suitability for large-scale simulations based on real-time propagation of time-dependent Kohn-Sham equations.
authors.affiliation: Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore, California 94550, USA.
authors.forename: André
authors.initials: A
authors.lastname: Schleife
authors.forename: Erik W
authors.initials: EW
authors.lastname: Draeger
authors.forename: Yosuke
authors.initials: Y
authors.lastname: Kanai
authors.forename: Alfredo A
authors.initials: AA
authors.lastname: Correa