Discrete Variational Method for the Energy Band Problem
One may well ask, why set forth yet another scheme to solve the periodic one-electron Schrodinger equation for a crystal? Our chief purpose is to develop a flexible and efficient approach which can be applied to systems treated only with difficulty by other methods; in particular the crystal potential should be unrestricted in form. Since solution of the band problem is only a starting point for evaluating crystalline properties, we require a method in which the wave functions are accessible and easily manipulated. The numerical-analytic scheme presented here is intended as an example of a large class of methods which can meet these needs.
KeywordsChief Purpose Coulomb Singularity Discrete Variational Method Projection Operator Technique Band Problem
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