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Few-parameter exponentially correlated wavefunctions for the ground state of lithium

Authors

  • Victor V. Albert,

    1. Departments of Physics and Chemistry, Quantum Theory Project, University of Florida, P. O. Box 118435, Gainesville, FL 32611
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  • Nicolais L. Guevara,

    1. Departments of Physics and Chemistry, Quantum Theory Project, University of Florida, P. O. Box 118435, Gainesville, FL 32611
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  • John R. Sabin,

    1. Departments of Physics and Chemistry, Quantum Theory Project, University of Florida, P. O. Box 118435, Gainesville, FL 32611
    2. Institute for Physics and Chemistry, University of Southern Denmark, 5230 Odense M, Denmark
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  • Frank E. Harris

    Corresponding author
    1. Departments of Physics and Chemistry, Quantum Theory Project, University of Florida, P. O. Box 118435, Gainesville, FL 32611
    2. Department of Physics, University of Utah, Salt Lake City, UT 84112
    • Departments of Physics and Chemistry, Quantum Theory Project, University of Florida, P. O. Box 118435, Gainesville, FL 32611
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Abstract

Compact, but relatively accurate wavefunctions for the ground state of the Li atom were obtained through the use of a limited basis of exponentially correlated functions with optimized nonlinear parameters. In contrast to our earlier work, the basis contains pre-exponential factors that improve the rate of convergence of the basis-set expansion. The matrix elements needed in the present work were evaluated analytically using recursive methods reported recently by one of us; a check on the programming was provided by comparison with numerical evaluations carried out by Turbiner and Guevara. The rate of convergence of the expansion is compared with those of Hylleraas-basis computations, and a comparison is also made with exponentially correlated studies of He-like systems. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009

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