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Volumn 134, Issue 8, 2011, Pages

Quantum Monte Carlo with Jastrow-valence-bond wave functions

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE ORBITALS; BONDING PATTERNS; DIATOMIC MOLECULES; DIFFUSION MONTE CARLO; QUANTUM MONTE CARLO; QUANTUM MONTE CARLO CALCULATIONS; SELF-CONSISTENT FIELD; STATIC AND DYNAMIC; VALENCE BONDS; VARIATIONAL MONTE CARLO; WELL DEPTH;

EID: 79952075214     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3555821     Document Type: Article
Times cited : (49)

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    • Bouaba (Ref.) have introduced a wave function with several Jastrow factors attached to individual molecular orbitals. With such a wave function, the correlation effects can be treated differently in atomic and binding regions. In the case of the hydrogen fluoride (FH) molecule, no atomic core Jastrow was used and two different valence Jastrow factors (one for the lone pairs paying a role in the bond and the other one for the -bond) were introduced. The resulting binding energy was essentially exact within error bars. Combining the various VB wave functions discussed in this work with this multi-Jastrow approach is presently under investigation
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