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Density Functional Theory for Solids, Surfaces, and Molecules: From Energy Bands to Molecular Bonds

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Abstract

In the 1950’s, Slater introduced the concept of the electron-gas approximation as a simplification of the Hartree-Fock equations (Slater, 1951). The goal was to make energy band structure calculations practical for crystalline solids such as bulk Cu. The exchange term of the Hartree-Fock equations needed to be approximated while the kinetic energy and the Coulomb repulsion terms of the Fock operator could be treated rather well within a periodic lattice, particularly if the so-called muffin-tin approximation (Slater, 1937) was made.

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© 1991 Springer-Verlag New York, Inc.

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Wimmer, E. (1991). Density Functional Theory for Solids, Surfaces, and Molecules: From Energy Bands to Molecular Bonds. 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_2

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  • DOI: https://doi.org/10.1007/978-1-4612-3136-3_2

  • Publisher Name: Springer, New York, NY

  • Print ISBN: 978-1-4612-7809-2

  • Online ISBN: 978-1-4612-3136-3

  • eBook Packages: Springer Book Archive

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