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

Springall, R, Per, M, Russo, S and Snook, I 2008, 'Quantum Monte Carlo calculations of the potential energy curve of the helium dimer', Journal of Chemical Physics, vol. 128, no. 11, pp. 114308-1-114308-4.


Document type: Journal Article
Collection: Journal Articles

Title Quantum Monte Carlo calculations of the potential energy curve of the helium dimer
Author(s) Springall, R
Per, M
Russo, S
Snook, I
Year 2008
Journal name Journal of Chemical Physics
Volume number 128
Issue number 11
Start page 114308-1
End page 114308-4
Total pages 1
Publisher American Institute of Physics
Abstract 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.
Subject Physical Chemistry not elsewhere classified
Keyword(s) Quantum Monte Carlo
DOI - identifier 10.1063/1.2839440
ISSN 0021-9606
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