Study of distortion effects and clustering of isotopic impurities in solid molecular para-hydrogen by Shadow Wave Functions

Abstract

We employed a fully optimized Shadow Wave Function (SWF) in combination with Variational Monte Carlo techniques to investigate the properties of HD molecules and molecular ortho-deuterium (o-D_2) in bulk solid para-hydrogen (p-H_2). Calculations were performed for different concentrations of impurities ranging from about 1% to 25% at the equilibrium density for the para-hydrogen crystal. By computing the excess energy both for clustered and isolated impurities we tried to determine a limit for the solubility of HD and o-D_2 in p-H_2.

arXiv comment4 pages, 4 figures

References in corpus (3)

• Search for Superfluidity in Solid Hydrogen
• Diffusion Monte Carlo study of the equation of state of solid ortho-D${}_2$
• Variational Monte Carlo study of the ground state properties and vacancy formation energy of solid para-H2 using a shadow wave function