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Quantum Monte Carlo calculations of the potential energy curve of the helium dimer

journal contribution
posted on 2024-11-01, 04:57 authored by Ryan Springall, Manolo Per, Salvy RussoSalvy Russo, Ian Snook
We report results of two quantum Monte Carlo methods-variational Monte Carlo and diffusion Monte Carlo-on the potential energy curve of the helium dimer. In contrast to previous quantum Monte Carlo calculations on this system, we have employed trial wave functions of the Slater-Jastrow form and used the fixed node approximation for the fermion nodal surface. We find both methods to be in excellent agreement with the best theoretical results at short range. In addition, the diffusion Monte Carlo results give very good agreement across the whole potential energy curve, while the Slater-Jastrow wave function fails to bind the dimer at all.

History

Journal

Journal of Chemical Physics

Volume

128

Number

114308

Issue

11

Start page

114308-1

End page

114308-4

Total pages

4

Publisher

American Institute of Physics

Place published

United States

Language

English

Former Identifier

2006008018

Esploro creation date

2020-06-22

Fedora creation date

2010-12-15

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