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Improved Variational Calculations with Atomic Energy Functional Using an Additional Restriction on the Density

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Density Functional Methods in Chemistry

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Abstract

The main aim of density functional theory (Hohenberg et al., 1964; R.G. Parr, 1983; Parr et al, 1989) is to use the density as the fundamental variable instead of the many-particle wave function and then to explore the ground-state properties of a system of interacting electrons. The fact that the ground-state properties of a system of interacting electrons are functionals of the electron density provides the basic framework of such formalism.

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Authors
  1. M. Daniel Glossman
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  2. Eduardo A. Castro
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Editor information

Editors and Affiliations

  1. Ohio Supercomputer Center, 1224 Kinnear Road, Columbus, OH, 43212, USA

    Jan K. Labanowski

  2. Industry, Science, and Technology Department, Cray Research, Inc., 655 East Lone Oak Drive, Eagan, MN, 55121, USA

    Jan W. Andzelm

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© 1991 Springer-Verlag New York, Inc.

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Glossman, M.D., Castro, E.A. (1991). Improved Variational Calculations with Atomic Energy Functional Using an Additional Restriction on the Density. In: Labanowski, J.K., Andzelm, J.W. (eds) Density Functional Methods in Chemistry. Springer, New York, NY. https://doi.org/10.1007/978-1-4612-3136-3_22

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  • DOI: https://doi.org/10.1007/978-1-4612-3136-3_22

  • Publisher Name: Springer, New York, NY

  • Print ISBN: 978-1-4612-7809-2

  • Online ISBN: 978-1-4612-3136-3

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