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Journal Articles Journal of Chemical Physics Year : 2011

Quantum Monte Carlo with Jastrow-valence-bond wave functions

Abstract

We consider the use in quantum Monte Carlo calculations of two types of valence bond wave functions based on strictly localized active orbitals, namely valence bond self-consistent-field (VBSCF) and breathing-orbital valence bond (BOVB) wave functions. Complemented by a Jastrow factor, these Jastrow-Valence-Bond wave functions are tested by computing the equilibrium well depths of the four diatomic molecules C$_2$, N$_2$, O$_2$, and F$_2$ in both variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC). We show that it is possible to design compact wave functions based on chemical grounds that are capable of describing both static and dynamic electron correlation. These wave functions can be systematically improved by inclusion of valence bond structures corresponding to additional bonding patterns.
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Dates and versions

hal-00553700 , version 1 (08-01-2011)
hal-00553700 , version 2 (11-03-2011)

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Cite

Benoît Braïda, Julien Toulouse, Michel Caffarel, C. J. Umrigar. Quantum Monte Carlo with Jastrow-valence-bond wave functions. Journal of Chemical Physics, 2011, 134 (8), pp.084108. ⟨10.1063/1.3555821⟩. ⟨hal-00553700v2⟩
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