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

Sato, S.

doi:10.1088/1361-648X/ac3f00

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

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Sato, S.
Center for Computational Sciences, University of Tsukuba;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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https://doi.org/10.1088/1361-648X/ac3f00
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https://arxiv.org/abs/2112.00920
(Preprint)

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Sato_2022_J._Phys. _Condens._Matter_34_095903.pdf
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Citation

Sato, S. (2022). Two-step Brillouin zone sampling for efficient computation of electron dynamics in solids. Journal of Physics: Condensed Matter, 34(9): 095903. doi:10.1088/1361-648X/ac3f00.

Cite as: https://hdl.handle.net/21.11116/0000-0009-B27F-0

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.