Jastrow correlation factor for atoms, molecules, and solids

TL;DR

This paper introduces a new Jastrow correlation factor for quantum Monte Carlo simulations, demonstrating its effectiveness in capturing correlation energy across atoms, molecules, and solids, including both all-electron and pseudopotential systems.

Contribution

The paper presents a novel form of Jastrow factor tailored for finite and periodic systems, improving correlation energy retrieval in quantum Monte Carlo methods.

Findings

Successfully retrieves a large fraction of correlation energy

Effective for atoms, molecules, and solids

Applicable to all-electron and pseudopotential systems

Abstract

A form of Jastrow factor is introduced for use in quantum Monte Carlo simulations of finite and periodic systems. Test data are presented for atoms, molecules, and solids, including both all-electron and pseudopotential atoms. We demonstrate that our Jastrow factor is able to retrieve a large fraction of the correlation energy.