Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F{sub 2} using selected configuration interaction trial wavefunctions

The potential energy curve of the F{sub 2} molecule is calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type trial wavefunctions. To keep the number of determinants reasonable and thus make FN-DMC calculations feasible in practice, the CI expansion is re...

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Veröffentlicht in:	The Journal of chemical physics 2015-01, Vol.142 (4)
Hauptverfasser:	Giner, Emmanuel, Scemama, Anthony, Caffarel, Michel
Format:	Artikel
Sprache:	eng
Schlagworte:	CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS CONFIGURATION INTERACTION DIAGRAMS DIFFUSION EXPANSION FLUORINE INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ITERATIVE METHODS MOLECULES MONTE CARLO METHOD OPTIMIZATION POTENTIAL ENERGY STOCHASTIC PROCESSES WAVE FUNCTIONS
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