Real-time and real-space density functional calculation for electron dynamics in crystalline solids | Zendy

Kazuhiro Yabana | Zendy; Yasushi Shinohara | Zendy; Tomohito Otobe | Zendy; Junichi Iwata | Zendy; G. F. Bertsch | Zendy

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Real-time and real-space density functional calculation for electron dynamics in crystalline solids

Author(s) -

Kazuhiro Yabana,

Yasushi Shinohara,

Tomohito Otobe,

Junichi Iwata,

G. F. Bertsch

Publication year - 2011

Publication title -

procedia computer science

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.334

H-Index - 76

ISSN - 1877-0509

DOI - 10.1016/j.procs.2011.04.090

Subject(s) - computation , computer science , density functional theory , space (punctuation) , spacetime , dynamics (music) , space time , electron , electron density , molecular dynamics , computational science , time dependent density functional theory , statistical physics , algorithm , computational physics , physics , quantum mechanics , chemistry , acoustics , operating system

We report a first-principles computational method to describe many-electron dynamics in crystalline solids. The method is based on the time-dependent density functional theory, solving the time-dependent Kohn-Sham equation in real time and real space. The calculation is effciently parallelized by distributing computations of different k-points among processors. To illustrate the usefulness of the method and effciency of the parallel computation, we show calculations of electron dynamics in bulk crystalline Si induced by intense, ultrashort laser pulses

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