Large nonadiabatic quantum molecular dynamics simulations on parallel computers

DOI10.1016/J.CPC.2012.08.001zbMath1296.81182OpenAlexW2170627388MaRDI QIDQ743328

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

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) Quantum dynamics and nonequilibrium statistical mechanics (general) (82C10) Molecular physics (81V55)

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