Finite-temperature electronic simulations without the Born-Oppenheimer constraint

Journal of Chemical Physics

Volumn 137, Issue 13, 2012, Pages

  Mazzola, Guglielmo ^a   Zen, Andrea ^b   Sorella, Sandro ^a  

^a DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^b UNIVERSITÀ DI ROMA LA SAPIENZA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC APPROXIMATIONS; ATOMIC POSITIONS; BORN-OPPENHEIMER; CHEMICAL PROCESS; COVARIANT; ELECTRONIC CORRELATION; ELECTRONIC ENERGIES; ELECTRONIC ENERGY STATE; ELECTRONIC POTENTIAL-ENERGY; ELECTRONIC SIMULATION; ENERGY SURFACE; ENERGY VALUE; EXPERIMENTAL EVIDENCE; FINITE TEMPERATURES; HIGH TEMPERATURE; HYDROGEN MOLECULE; LOW TEMPERATURE LIMIT; LOW TEMPERATURES; LOW-LYING EXCITED STATE; MOLECULAR PROPERTIES; NON-ADIABATIC COUPLING; NONADIABATIC MOLECULAR DYNAMICS; PARTITION FUNCTIONS; QMC METHOD; QUANTUM EFFECTS; QUANTUM MONTE CARLO; UPPER BOUND; VARIATIONAL PARAMETERS; ZERO TEMPERATURES;

BINDING ENERGY; FREE ENERGY; GROUND STATE; HYDROGEN; MOLECULAR DYNAMICS; MOLECULES; QUANTUM CHEMISTRY; QUANTUM ELECTRONICS; WAVE FUNCTIONS;

TEMPERATURE;

ARTICLE; ELECTRON; MOLECULAR DYNAMICS; MONTE CARLO METHOD; TEMPERATURE;

ELECTRONS; MOLECULAR DYNAMICS SIMULATION; MONTE CARLO METHOD; TEMPERATURE;

EID: 84870186204     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4755992     Document Type: Article

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