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J Chem Phys. 2008 Mar 21;128(11):114308. doi: 10.1063/1.2839440.

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

Author information

1
Applied Physics, School of Applied Sciences, RMIT University, Melbourne, Australia. ryan.springall@rmit.edu.au

Erratum in

  • J Chem Phys. 2010 Apr 28;132(16):169901.

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.

PMID:
18361572
DOI:
10.1063/1.2839440
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