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Quantum Monte Carlo methods for rovibrational states of molecular systems

J. Chem. Phys. 107, 9067 (1997); doi:10.1063/1.475197

Issue Date: 1 December 1997

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D. Blume
Max-Planck-Institut für Strömungsforschung, Bunsenstr.10, D-37073 Göttingen, Germany
Department of Chemistry, University of California, Berkeley, California 94720

M. Lewerenz
Max-Planck-Institut für Strömungsforschung, Bunsenstr.10, D-37073 Göttingen, Germany

K. B. Whaley
Max-Planck-Institut für Strömungsforschung, Bunsenstr.10, D-37073 Göttingen, Germany
We present applications to molecular problems of a recently developed quantum Monte Carlo algorithm [Phys. Rev. E 55, 3664 (1997)] for the calculation of excited state energies of multi-dimensional quantum systems, employing a projection operator imaginary time spectral evolution (POITSE). The extraction of vibrational energies is demonstrated on a double well potential and on two coupled harmonic oscillators, and on excited rotational states of a rotating harmonic oscillator. All energies extracted by the quantum Monte Carlo algorithm are in good agreement with exact results, showing that the new method is very promising for the calculation of tunneling splittings, and of vibrational and rotational excitations in real multi-dimensional molecular systems. ©1997 American Institute of Physics.
History: Received 20 June 1997; accepted 28 August 1997
Permalink: http://link.aip.org/link/?JCPSA6/107/9067/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.20.Vq
    Molecular properties and interactions with photons Molecular spectra Vibrationrotation analysis
  • 02.50.Ng
    Mathematical methods in physics Probability theory, stochastic processes, and statistics Distribution theory and Monte Carlo studies
  • 02.70.Lq
    Mathematical methods in physics Computational techniques Monte Carlo and statistical methods
  • YEAR: 1996-97

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