Jastrow correlation factor for periodic systems

TL;DR

This paper introduces a new Jastrow factor for periodic systems that efficiently models electron-electron correlations, matching existing accuracy while being faster and easier to implement in quantum Monte Carlo simulations.

Contribution

A novel Jastrow factor that smoothly interpolates between Coulomb and space-group symmetries, improving computational efficiency and usability.

Findings

Achieves similar correlation energy as current methods

40% faster evaluation in simulations

Simplifies implementation in quantum Monte Carlo

Abstract

We propose a Jastrow factor for electron-electron correlations that interpolates between the radial symmetry of the Coulomb interaction at short inter-particle distance and the space-group symmetry of the simulation cell at large separation. The proposed Jastrow factor captures comparable levels of the correlation energy to current formalisms, is 40% quicker to evaluate, and offers benefits in ease of use, as we demonstrate in quantum Monte Carlo simulations.