Generation of thermal neutron scattering libraries for liquid para-hydrogen and ortho-deuterium using ring-polymer molecular dynamics

Abstract

In this paper we present results of combining ring-polymer molecular dynamics with the LEAPR and THEMR modules of NJOY to generate thermal neutron scattering libraries for liquid para-hydrogen and ortho-deuterium. We present the methodology and show that it produces results that are in good agreement with data from both recent available measurements and previous theoretical studies. We also present some simple benchmark Monte-Carlo simulations compared with other available libraries.