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

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