Framework for constructing generic Jastrow correlation factors

TL;DR

This paper introduces a versatile framework for creating complex Jastrow factors with multi-particle terms, enhancing quantum Monte Carlo accuracy across various systems.

Contribution

It presents a novel flexible framework for constructing multi-particle Jastrow factors, including new four-body and anisotropic terms, tested on diverse atomic and molecular systems.

Findings

Achieved over 90% of correlation energy in various systems.

Demonstrated effectiveness of multi-particle Jastrow terms.

Enhanced quantum Monte Carlo accuracy.

Abstract

We have developed a flexible framework for constructing Jastrow factors which allows for the introduction of terms involving arbitrary numbers of particles. The use of various three- and four-body Jastrow terms in quantum Monte Carlo calculations is investigated, including a four-body van der Waals-like term, and anisotropic terms. We have tested these Jastrow factors on one- and two-dimensional homogeneous electron gases, the Be, B, and O atoms, and the BeH, H$_2$O, N$_2$, and H$_2$ molecules. Our optimized Jastrow factors retrieve more than 90% of the fixed-node diffusion Monte Carlo correlation energy in variational Monte Carlo for each system studied.