Two-step Brillouin zone sampling for efficient computation of electron dynamics in solids
Keyword(s):
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.
2019 ◽
2020 ◽
Vol 67
(10)
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pp. 1783-1793
1988 ◽
Vol 37
(18)
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pp. 10685-10696
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2015 ◽
Vol 142
(14)
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pp. 144112
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2016 ◽
Vol 4
(46)
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pp. 10919-10934
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