Large nonadiabatic quantum molecular dynamics simulations on parallel computers

DOI10.1016/J.CPC.2012.08.001MaRDI QIDQ743328zbMATHOpenAlexFDO

Authors F. Shimojo, Satoshi Ohmura, Weiwei Mou, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta

Publication date 24 September 2014

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2012.08.001

zbMATH Keywords

parallel computingtime-dependent density functional theorysurface hoppingnonadiabatic quantum molecular dynamics

Mathematics Subject Classification ID

Parallel numerical computation (65Y05) Molecular physics (81V55) Quantum dynamics and nonequilibrium statistical mechanics (general) (82C10)

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