https://doi.org/10.1051/epjconf/202328417006
Generation of thermal neutron scattering libraries for liquid para-hydrogen and ortho-deuterium using ring-polymer molecular dynamics
European Spallation Source ESS ERIC, SE-221 00 Lund, Sweden
* e-mail: douglas.dijulio@ess.eu
Published online: 26 May 2023
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.
© The Authors, published by EDP Sciences, 2023
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
