Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo

Journal of Chemical Physics

Volumn 133, Issue 4, 2010, Pages

  Bouab̧a, Thomas ^a   Braïda, Benòt ^b   Caffarel, Michel ^a  

^a UNIVERSITÉ DE TOULOUSE   (France)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC ORBITAL; BORN-OPPENHEIMER; COPPER ATOMS; CORRELATION ENERGY; DIFFUSION MONTE CARLO; DISSOCIATION ENERGIES; ELECTRONIC CORRELATION; ELECTRONIC STRUCTURE CALCULATIONS; ELECTRONIC TRIAL WAVEFUNCTION; GROUND-STATE ENERGIES; LONE PAIR; MAGNETIC ORBITALS; MOLECULAR ENVIRONMENT; MOLECULAR SYSTEMS; NODAL STRUCTURES; NONRELATIVISTIC; ORBITALS; POTENTIAL ENERGY CURVES; QUANTUM MONTE CARLO; QUANTUM MONTE CARLO CALCULATIONS; SPECTROSCOPIC CONSTANTS; STANDARD FORM; TRIAL FUNCTIONS; VARIATIONAL MONTE CARLO;

ATOMIC SPECTROSCOPY; CHEMICAL BONDS; ELECTRONIC STRUCTURE; FLUORINE; MOLECULAR ORBITALS; MONTE CARLO METHODS; POTENTIAL ENERGY; STANDARDS;

ATOMS;

EID: 77955669801     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3457364     Document Type: Article

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