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Journal of Chemical Physics / Volume 125 / Issue 5 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 125, 054104 (2006); http://dx.doi.org/10.1063/1.2236115 (4 pages)

Statistical estimates of electron correlations

W. Győrffy, Thomas M. Henderson, and J. C. Greer

Tyndall National Institute, Lee Maltings, Prospect Row, Cork, Ireland

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(Received 2 June 2006; accepted 28 June 2006; published online 2 August 2006)

While arbitrarily accurate solutions to the many-body Schrödinger equation are possible through a brute force expansion of the wave function, the length of the expansions required renders the approach intractable except for few-electron problems. By considering the form of the energy resulting from truncation of the many-particle expansion space, it is shown that accurate determination of electron correlations may be extracted from estimates of average or effective energy contributions while maintaining a reduced dimension for the expansion space. An energy formula expressed as a rational function of the expansion vector length is determined, allowing for estimates of asymptotic limits of many-body correlations.

© 2006 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. ENERGY ESTIMATOR
  3. MONTE CARLO ESTIMATES
  4. RESULTS
  5. CONCLUSIONS

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KEYWORDS and PACS

Keywords

electron correlations, molecular electronic states, Schrodinger equation, wave functions

PACS

  • 31.15.V-

    Electron correlation calculations for atoms, ions and molecules

  • 03.65.Ge

    Solutions of wave equations: bound states

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2236115

PUBLICATION DATA

ISSN

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

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    J. K. L. MacDonald, Phys. Rev. 43, 830 (1933).

    P.-O. Löwdin, Phys. Rev. 97, 1474 (1955).

    J. C. Greer, J. Chem. Phys. 103, 1821 (1995)JCPSA6000103000005001821000001.


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