Variational Monte Carlo study of the ground state properties and vacancy formation energy of solid para-H2 using a shadow wave function

TL;DR

This paper uses a Shadow Wave Function with Variational Monte Carlo to analyze the ground state and vacancy formation energy of solid para-H2, extending to inhomogeneous phases and emphasizing relaxation effects.

Contribution

It introduces a parameterization of the SWF for inhomogeneous phases and provides new estimates of vacancy formation energy considering relaxation effects.

Findings

SWF parameterization for inhomogeneous phases

Vacancy formation energy as a function of density

Significance of relaxation effects near vacancies

Abstract

A Shadow Wave Function (SWF) is employed along with Variational Monte Carlo techniques to describe the ground state properties of solid molecular para-hydrogen. The study has been extended to densities below the equilibrium value, to obtain a parameterization of the SWF useful for the description of inhomogeneous phases. We also present an estimate of the vacancy formation energy as a function of the density, and discuss the importance of relaxation effects near the vacant site.