Accelerated direct semiclassical molecular dynamics using a compact finite difference Hessian scheme

Journal of Chemical Physics

Volumn 138, Issue 5, 2013, Pages

  Ceotto, Michele ^a   Zhuang, Yu ^b   Hase, William L ^c  

^a UNIVERSITY OF MILAN   (Italy)

^b Texas Tech University   (United States)

^c TEXAS TECH UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; APPROXIMATION SCHEME; COMPACT FINITE DIFFERENCES; COMPUTATIONAL COSTS; DIRECT DYNAMICS; INITIAL VALUE REPRESENTATION; MONODROMY MATRIX; ON THE FLIES; POWER-SPECTRA; PREEXPONENTIAL FACTOR; QUANTUM EFFECTS; SAMPLING DISTRIBUTION; SEMICLASSICAL DYNAMICS;

CALCULATIONS; CARBON DIOXIDE; QUANTUM CHEMISTRY; QUANTUM ELECTRONICS;

MOLECULAR DYNAMICS;

ARTICLE; MOLECULAR DYNAMICS;

MOLECULAR DYNAMICS SIMULATION;

MLCS; MLOWN;

EID: 84873644404     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4789759     Document Type: Article

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