Abstract
Publisher Summary This chapter discusses the use of a one-electron Hamiltonian in solid-state calculations, with particular reference to the Hartree-Fock equation. It makes use of the arguments given by Wigner and Seitz in support of the assumption that a one-electron operator which, near an ion of the lattice, equals the Hamiltonian appropriate to the valence electron in the corresponding free atom is sufficiently accurate for many solids. Assuming at the start that one can approximate the interaction operators in the one-electron Hamiltonian by a simple potential function, it introduces the fundamental features of QDM, with which the solutions of the resulting one-electron Schrodinger-like equation involving this potential are obtained, by reviewing the original proposal of Kuhn and Van Vleck. This chapter discusses several of the methods for calculating energy bands, notably those of Wigner and Seitz, Bardeen, Howarth and Jones, and Kohn and Rostoker, for which Quantum Defect Method (QDM) can be used.
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