Toward Hartree-Fock Calculations for Simple Crystals
Hartree-Fock equations are formulated for LCAO wavefunctions whose atomic-orbital composition may depend upon location in the energy band. Computationally practical procedures are described for all quantities entering the formulation, and preliminary results for a simple-cubic atomic-hydrogen lattice are quoted to illustrate the convergence properties of the method. The procedure depends crucially upon reciprocal-lattice transformations and the point-group symmetry about a lattice point; exploitation of these concepts helps provide a natural understanding of the success of independent-particle schemes for solids, and of the structure of the exchange energy contributions.
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- See for example R. A. Bonham, J. L. Peacher, and H. L. Cox, Jr., “On the Calculation of Multicenter Two-Electron Repulsion Integrals Involving Slater Functions”, J. Chem. Phys. 40, 3083 (1964). CrossRef
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- Toward Hartree-Fock Calculations for Simple Crystals
- Book Title
- Computational Methods in Band Theory
- Book Subtitle
- Proceedings of a Conference held at the IBM Thomas J. Watson Research Center, Yorktown Heights, New York, May 14–15, 1970, under the joint sponsorship of IBM and the American Physical Society
- Book Part
- pp 517-541
- Print ISBN
- Online ISBN
- Series Title
- The IBM Research Symposia Series
- Series Subtitle
- 1971: Computational Methods in Band Theory
- Springer US
- Copyright Holder
- Springer-Verlag US
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