Diffusion Monte Carlo using domains in configuration space

Roland Assaraf, Emmanuel Giner, Vijay Gopal Chilkuri, Pierre-François Loos, Anthony Scemama, and Michel Caffarel
Phys. Rev. B 107, 035130 – Published 18 January 2023

Abstract

The sampling of the configuration space in diffusion Monte Carlo is done using walkers moving randomly. In a previous work on the Hubbard model [R. Assaraf, P. Azaria, M. Caffarel, and P. Lecheminant, Phys. Rev. B 60, 2299 (1999).], it was shown that the probability for a walker to stay a certain amount of time in the same state obeys a Poisson law and that the on-state dynamics can be integrated out exactly, leading to an effective dynamics connecting only different states. Here, we extend this idea to the general case of a walker trapped within domains of arbitrary shape and size. The equations of the resulting effective stochastic dynamics are derived. The larger the average (trapping) time spent by the walker within the domains, the greater the reduction in statistical fluctuations. A numerical application to the Hubbard model is presented. Although this work presents the method for (discrete) finite linear spaces, it can be generalized without fundamental difficulties to continuous configuration spaces.

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  • Received 21 October 2022
  • Revised 19 December 2022
  • Accepted 21 December 2022

DOI:https://doi.org/10.1103/PhysRevB.107.035130

©2023 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Roland Assaraf1, Emmanuel Giner1, Vijay Gopal Chilkuri2, Pierre-François Loos2, Anthony Scemama2, and Michel Caffarel2,*

  • 1Laboratoire de Chimie Théorique, Sorbonne-Université, 75052 Paris, France
  • 2Laboratoire de Chimie et Physique Quantiques (UMR5626), Université de Toulouse, CNRS-UPS, 31062 Toulouse, France

  • *Corresponding author: caffarel@irsamc.ups-tlse.fr

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Issue

Vol. 107, Iss. 3 — 15 January 2023

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