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A study of H+H2 and several H-bonded molecules by phaseless auxiliary-field quantum Monte Carlo with plane wave and Gaussian basis sets

J. Chem. Phys. 126, 194105 (2007); doi:10.1063/1.2735296

Published 21 May 2007

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W. A. Al-Saidi, Henry Krakauer, and Shiwei Zhang
Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795
The authors present phaseless auxiliary-field (AF) quantum Monte Carlo (QMC) calculations of the ground states of some hydrogen-bonded systems. These systems were selected to test and benchmark different aspects of the new phaseless AF QMC method. They include the transition state of H+H2 near the equilibrium geometry and in the van der Walls limit, as well as the H2O, OH, and H2O2 molecules. Most of these systems present significant challenges for traditional independent-particle electronic structure approaches, and many also have exact results available. The phaseless AF QMC method is used either with a plane wave basis with pseudopotentials or with all-electron Gaussian basis sets. For some systems, calculations are done with both to compare and characterize the performance of AF QMC under different basis sets and different Hubbard-Stratonovich decompositions. Excellent results are obtained using as input single Slater determinant wave functions taken from independent-particle calculations. Comparisons of the Gaussian based AF QMC results with exact full configuration interaction show that the errors from controlling the phase problem with the phaseless approximation are small. At the large basis-size limit, the AF QMC results using both types of basis sets are in good agreement with each other and with experimental values. ©2007 American Institute of Physics
History: Received 21 February 2007; accepted 4 April 2007; published 21 May 2007
Permalink: http://link.aip.org/link/?JCPSA6/126/194105/1
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KEYWORDS and PACS

Keywords
PACS
  • 34.50.-s
    Scattering of atoms and molecules
  • 33.15.Fm
    Molecular bond strengths, dissociation energies
  • 33.15.Bh
    General molecular conformation and symmetry; stereochemistry
  • 31.15.-p
    Calculations and mathematical techniques in atomic and molecular physics excluding electron correlation calculations
  • 82.20.Db
    Transition state theory and statistical theories of rate constants (chemical kinetics)
  • 82.30.Cf
    Atom and radical chemical reactions; chain reactions, molecule-molecule reactions
  • YEAR: 2007

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PUBLICATION DATA

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