Quantum Monte Carlo with Jastrow-valence-bond wave functions

Details Quantum Monte Carlo with Jastrow-valence-bond wave functions Quantum Monte Carlo with Jastrow-valence-bond wave functions

2011-01-10

arxiv.org/abs/1101.1726v2

The Journal of Chemical Physics 134, 8 (2011) 084108

Physics

Chemical Physics

Scientific paper

10.1063/1.3555821

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.

Affiliated with

Also associated with

No associations

Rating

Quantum Monte Carlo with Jastrow-valence-bond wave functions does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Quantum Monte Carlo with Jastrow-valence-bond wave functions, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Quantum Monte Carlo with Jastrow-valence-bond wave functions will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-455976