Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

Journal of Chemical Physics

Volumn 141, Issue 5, 2014, Pages

  Makhov, Dmitry V ^a   Glover, William J ^b,c   Martinez, Todd J ^b,c   Shalashilin, Dmitrii V ^a  

^a UNIVERSITY OF LEEDS   (United Kingdom)

^b STANFORD UNIVERSITY   (United States)

^c SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CLONING; ELECTRONIC STRUCTURE; EQUATIONS OF MOTION; ETHYLENE; FUNCTIONS; QUANTUM CHEMISTRY;

EHRENFEST DYNAMICS; FIRST EXCITED STATE; NON-ADIABATIC COUPLING; NONADIABATIC COUPLING MATRIX ELEMENTS; NONADIABATIC MOLECULAR DYNAMICS; NONRADIATIVE DECAYS; SADDLE-POINT APPROXIMATION; STRUCTURE INFORMATION;

MOLECULAR DYNAMICS;

ALGORITHM; CHEMICAL MODEL; COMPUTER PROGRAM; COMPUTER SIMULATION; ENERGY TRANSFER; MOLECULAR DYNAMICS; PHASE TRANSITION; QUANTUM THEORY; THERMODYNAMICS;

ALGORITHMS; COMPUTER SIMULATION; ENERGY TRANSFER; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; PHASE TRANSITION; QUANTUM THEORY; SOFTWARE; THERMODYNAMICS;

EID: 84906071013     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4891530     Document Type: Article

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