Ground state study of simple atoms within a nano-scale box

TL;DR

This study calculates the ground state energies of confined hydrogen and helium atoms within nano-scale compartments using Diffusion Monte Carlo, exploring effects of geometry, surface potential, and nucleus position.

Contribution

It introduces a comprehensive analysis of how confinement geometry, surface potential, and nucleus displacement affect atomic ground state energies using DMC.

Findings

Ground state energy depends on compartment shape and size.

Surface potential influences energy levels significantly.

Nucleus position off-center alters energy calculations.

Abstract

Ground state energies for confined hydrogen (H) and helium (He) atoms, inside a penetrable/impenetrable compartment have been calculated using Diffusion Monte Carlo (DMC) method. Specifically, we have investigated spherical and ellipsoidal encompassing compartments of a few nanometer size. The potential is held fixed at a constant value on the surface of the compartment and beyond. The dependence of ground state energy on the geometrical characteristics of the compartment as well as the potential value on its surface has been thoroughly explored. In addition, we have investigated the cases where the nucleus location is off the geometrical centre of the compartment.