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arXiv · 2207.14715

The Valence-Bond Quantum Monte Carlo Method

Slavko Radenković·Dominik Domin·Julien Toulouse·Benoît Braïda
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Abstract

The VB-QMC method is presented in this chapter. It consists of using in quantum Monte Carlo (QMC) approaches with a wave function expressed as a usually short expansion of classical Valence-Bond (VB) structures supplemented by a Jastrow factor to account for dynamical correlation. Two variants exist: the VB-VMC (using variational Monte Carlo) and VB-DMC (using diffusion Monte Carlo) methods. QMC algorithms circumvent the notorious non-orthogonality issue of classical VB approaches, and allow highly efficient calculations on massively parallel machines. Calculation of VB weights and resonance energies are possible at the VB-VMC level, which makes VB-VMC a correlated method retaining all the interpretative capabilities of classical VB methods. Several recent applications are shown to illustrate the potential of this method as a modern alternative to classical VB methods to study ground and excited states of molecules.

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Slavko Radenković, Dominik Domin, Julien Toulouse, Benoît Braïda. 2022-07-29. The Valence-Bond Quantum Monte Carlo Method. https://arxiv.org/abs/2207.14715

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