Nonadiabatic excited-state molecular dynamics: Numerical tests of convergence and parameters

Journal of Chemical Physics

Volumn 136, Issue 5, 2012, Pages

  Nelson, Tammie ^a   Fernandez Alberti, Sebastian ^b   Chernyak, Vladimir ^c   Roitberg, Adrian E ^d   Tretiak, Sergei ^a  

^a CENTER FOR INTEGRATED NANOTECHNOLOGIES   (United States)

^b UNIVERSIDAD NACIONAL DE QUILMES   (Argentina)

^c WAYNE STATE UNIVERSITY   (United States)

^d UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BORN-OPPENHEIMER POTENTIAL ENERGY SURFACES; FRICTION COEFFICIENTS; LANGEVIN DYNAMICS; MOLECULAR SYSTEMS; NON-ADIABATIC; NONADIABATIC COUPLING TERMS; NONADIABATIC MOLECULAR DYNAMICS; NUMERICAL TESTS; PATH APPROXIMATION; PHOTOINDUCED DYNAMICS; QUANTUM INTEGRATION; STATISTICAL AVERAGING; SURFACE HOPPING; TIME-SCALES; USER-DEFINED PARAMETERS;

ALGORITHMS; DYNAMICS; EXCITED STATES; OLIGOMERS; QUANTUM CHEMISTRY; TRAJECTORIES;

MOLECULAR DYNAMICS;

EID: 84856703121     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3680565     Document Type: Article

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