On the Electronic Structure of Metal Hydrides I. Exposition of a Many-Electron Theory

Abstract

We present the concept of a many-electron theory for the calculation of the energy difference between an undisturbed metallic host lattice and a crystal disturbed by stored hydrogen atoms. With the help of an elimination procedure a multidimensional system of equations is reduced to a one-particle Schrödinger equation for the electron of the hydrogen. The interaction with the electrons of the metal is then described by a dynamical potential depending on the state of the electron itself. A first order approximation with static screening is discussed and then generalized to a self-consistent calculation of one-electron functions which are used as a basis for expansions.