Large nonadiabatic quantum molecular dynamics simulations on parallel computers

Computer Physics Communications

Volumn 184, Issue 1, 2013, Pages 1-8

  Shimojo, Fuyuki ^a,b,c   Ohmura, Satoshi ^a,b,c,d   Mou, Weiwei ^a,b   Kalia, Rajiv K ^a,b   Nakano, Aiichiro ^a,b   Vashishta, Priya ^a,b  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^b University of Southern California   (United States)

^c KUMAMOTO UNIVERSITY   (Japan)

^d KYOTO UNIVERSITY   (Japan)

Author keywords

Nonadiabatic quantum molecular dynamics; Parallel computing; Surface hopping; Time dependent density functional theory

Indexed keywords

ELECTRON-ION DYNAMICS; ELECTRONIC EXCITED STATE; ELECTRONIC TRANSITION; EXACT EXCHANGE; LINEAR RESPONSE; MASSIVELY PARALLEL COMPUTERS; NON-ADIABATIC; PARALLEL COMPUTER; QUANTUM MOLECULAR DYNAMICS; SIMULATION PROGRAM; SURFACE HOPPING; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

COMPUTER SCIENCE; DENSITY FUNCTIONAL THEORY; ELECTRIC EXCITATION; HYBRID MATERIALS; PARALLEL ARCHITECTURES; PARALLEL PROCESSING SYSTEMS; PHOTOEXCITATION;

MOLECULAR DYNAMICS;

EID: 84867571260     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2012.08.001     Document Type: Article

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