The Use of Clusters of Atoms in the Calculation of Electronic Structures

Abstract

The usual multiple scattering techniques for the calculation of electronic structures involve the use of the scattering properties of the single atom. Here we show that if clusters of atoms are used as the basic units there are several advantages to be obtained. By considering the scattering properties of clusters of atoms with appropriate boundary conditions we can get a good description of some properties of molecular crystals and amorphous materials. Some results for semi-conductors, semi-metals, transition metals and molecular crystals are presented

Locality principle in wave mechanics

“…1.8 and 1.10) the "locality" of p(rfl) implies in a general way the locality of n(r,E). Thus the theorem 2.22 that we have derived provides a general support for the physical fact that, in an extended system, physical properties near a point r depend significantly only on the potential near r. It also lends support for various local methods of calculation, such as cluster methods (3)(4)(5), moment methods (6, 7), etc., that have been extensively used in recent years to determine local properties of extended systems.…”

Studies on Disordered Systems Using Clusters of Muffin-Tin Potentials

“…During the past few years a number of uses for multiple-scattering-cluster calculations have been found for studying electronic states in condensed matter. For example, Johnson [l] and Keller [2] described such calculations at a conference at Menton in September of 1971.…”