Ground State Calculations of Confined Hydrogen Molecule H_2 Using Variational Monte Carlo Method

TL;DR

This paper employs the variational Monte Carlo method to calculate the ground-state energy of a confined hydrogen molecule within a spheroidal cavity, exploring both on-focus and off-focus nuclear configurations for improved molecular property analysis.

Contribution

It introduces a flexible approach using a detailed trial wave function to study confined H_2 molecules with varying cavity shapes and nuclear positions.

Findings

Results agree well with recent studies

Flexible treatment of cavity shape and nuclear positions

Accurate ground-state energy calculations

Abstract

The variational Monte Carlo method is used to evaluate the ground-state energy of the confined hydrogen molecule, H_2. Accordingly, we considered the case of hydrogen molecule confined by a hard prolate spheroidal cavity when the nuclear positions are clamped at the foci (on-focus case). Also, the case of off-focus nuclei in which the two nuclei are not clamped to the foci is studied. This case provides flexibility for the treatment of the molecular properties by selecting an arbitrary size and shape of the confining spheroidal box. An accurate trial wave function depending on many variational parameters is used for this purpose. The obtained results are in good agreement with the most recent results.