scholarly journals Multiple Scattering Theory for Space Filling Potentials

1990 ◽  
Vol 193 ◽  
Author(s):  
W. H. Butler ◽  
R. G. Brown ◽  
R. K. Nesbet

ABSTRACTMultiple scattering theory (MST) provides an efficient technique for solving the wave equation for the special case of muffin-tin potentials. Here MST is extended to treat space filling non- muffin tin potentials and its validity, accuracy and efficiency are tested by application of the two dimensional empty lattice test. For this test it is found that the traditional formulation of MST does not converge as the number of partial waves is increased. A simple modification of MST, however, allows this problem to be solved exactly and efficiently.

1992 ◽  
Vol 45 (20) ◽  
pp. 11527-11541 ◽  
Author(s):  
W. H. Butler ◽  
A. Gonis ◽  
X.-G. Zhang

1991 ◽  
Vol 253 ◽  
Author(s):  
W. H. Butler

ABSTRACTA brief account of the current state or our understanding of full cell multiple scattering theory is given. The development of this understanding is also briefly outlined.


1991 ◽  
Vol 253 ◽  
Author(s):  
A. Gonis ◽  
W. H. Butler ◽  
X.-G. Zhang

ABSTRACTThe multiple scattering theory (MST) method of Korringa, and of Kohn and Rostoker for determining the electronic structure of solids, originally developed in connection with potentials bounded by noa-overlapping spheres (Muffin-tin (MT) potentials), is generalized to the case of space-filling potential cells of arbitrary shape through the use of a variational formalism. This generalized version of MST retains the separability of structure and potential characteristic of the application of MST to MT potentials. However, in contrast to the MT case, different forms of MST exhibit different convergence rates for the energy and the wave function. Numerical results are presented which illustrate the differing convergence rates of the variational and nonvariatonal forms of MST for space-filling potentials.


1991 ◽  
Vol 253 ◽  
Author(s):  
Xindong Wang ◽  
X. -G. Zhang ◽  
W. H. Butler ◽  
B. N. Harmon ◽  
G. M. Stocks

ABSTRACTWe derive a relativistic full potential multiple scattering theory (MST) in direct analog to the non-relativistic full potential MST[1, 2]. The secular equation is derived fromi the Lippmann-Schwinger equation by expanding the wave function in terms of cell basis functions which are locally exact solutions of the Dirac equation. The relationship between this theory and currently widely used relativistic munffin-tin MST is also discussed.


2016 ◽  
Author(s):  
Alejo Alberti ◽  
Ignacio Spiousas ◽  
Pablo Riera ◽  
Manuel Eguía

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