Two-step Brillouin zone sampling for efficient computation of electron dynamics in solids

TL;DR

This paper introduces a two-step Brillouin zone sampling method that enhances the efficiency of real-time electronic dynamics simulations in solids by decomposing large simulations into smaller, independent tasks.

Contribution

It presents a novel numerical scheme for Brillouin-zone integration that improves parallel computation efficiency in time-dependent density functional theory simulations.

Findings

Improved efficiency in parallel computation of electronic dynamics.

Accurate linear optical property calculations for silicon.

Effective high-order harmonic generation simulations.

Abstract

We develop a numerical Brillouin-zone integration scheme for real-time propagation of electronic systems with time-dependent density functional theory. This scheme is based on the decomposition of a large simulation into a set of small independent simulations. The performance of the decomposition scheme is examined in both linear and nonlinear regimes by computing the linear optical properties of bulk silicon and high-order harmonic generation. The decomposition of a large simulation into a set of independent simulations can improve the efficiency of parallel computation by reducing communication and synchronization overhead and enhancing the portability of simulations across a relatively small cluster machine.