Few-body reference data for multicomponent formalisms: Light nuclei molecules

TL;DR

This paper provides quantum statistical energy data for electron-light nuclei systems using path integral Monte Carlo, aiding the development of multicomponent density functional theory and improving electron-nuclear energy functionals.

Contribution

It offers new reference data for light nuclei systems, enhancing the accuracy of multicomponent density functional calculations and energy functional fitting.

Findings

Energetics depend on nuclear mass changes.

Results serve as reference data for density functional theory.

Improves modeling of light nuclei in quantum simulations.

Abstract

We present full quantum statistical energetics of some electron-light nuclei systems. This is accomplished with the path integral Monte Carlo method. The effects on energetics arising from the change in the nuclear mass are studied. The obtained results may serve as reference data for the multicomponent density functional theory calculations of light nuclei system. In addition, the results reported here will enable better fitting of todays electron-nuclear energy functionals, for which the description of light nuclei is most challenging, in particular.