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Bond breaking with auxiliary-field quantum Monte Carlo

J. Chem. Phys. 127, 144101 (2007); doi:10.1063/1.2770707

Published 9 October 2007

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W. A. Al-Saidi, Shiwei Zhang, and Henry Krakauer
Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795, USA
Bond stretching mimics different levels of electron correlation and provides a challenging test bed for approximate many-body computational methods. Using the recently developed phaseless auxiliary-field quantum Monte Carlo (AF QMC) method, we examine bond stretching in the well-studied molecules BH and N2 and in the H50 chain. To control the sign/phase problem, the phaseless AF QMC method constrains the paths in the auxiliary-field path integrals with an approximate phase condition that depends on a trial wave function. With single Slater determinants from unrestricted Hartree-Fock as trial wave function, the phaseless AF QMC method generally gives better overall accuracy and a more uniform behavior than the coupled cluster CCSD(T) method in mapping the potential-energy curve. In both BH and N2, we also study the use of multiple-determinant trial wave functions from multiconfiguration self-consistent-field calculations. The increase in computational cost versus the gain in statistical and systematic accuracy are examined. With such trial wave functions, excellent results are obtained across the entire region between equilibrium and the dissociation limit. ©2007 American Institute of Physics
History: Received 17 May 2007; accepted 18 July 2007; published 9 October 2007
Permalink: http://link.aip.org/link/?JCPSA6/127/144101/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ne
    Self-consistent-field methods (atoms and molecules)
  • 31.25.-v
    Electron correlation calculations for atoms and molecules
  • 31.15.Dv
    Coupled cluster theory (atoms and molecules)
  • 31.50.-x
    Potential energy surfaces (atoms and molecules)
  • YEAR: 2007

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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