New, real-space, multiple-scattering-theory method for the determination of electronic structure

1989 ◽  
Vol 62 (10) ◽  
pp. 1161-1164 ◽  
Author(s):  
X.-G. Zhang ◽  
A. Gonis
Keyword(s):  
Electronic Structure ◽  
Multiple Scattering ◽  
Scattering Theory ◽  
Real Space ◽  
Theory Method ◽  
Multiple Scattering Theory

The Real-Space Multiple-Scattering Theory and the Electronic Structure of Grain Boundaries.

1991 ◽  
Vol 229 ◽  
Author(s):  
Erik C. Sowa ◽  
A. Gonis ◽  
X. -G. Zhang
Keyword(s):  
Electronic Structure ◽  
Grain Boundaries ◽  
Multiple Scattering ◽  
Scattering Theory ◽  
Real Space ◽  
Extended Defects ◽  
Multiple Scattering Theory ◽  
Surfaces And Interfaces ◽  
Densities Of States ◽  
Electronic Densities

AbstractWe describe the recently developed real-space multiple-scattering theory (RSMST), which is designed for performing first-principles electronic-structure calculations of extended defects, such as surfaces and interfaces including atomic relaxations and with or without impurities, without using artificial periodic boundary conditions. We present the results of non-charge-selfconsistent RSMST calculations of the local electronic densities of states at twist and tilt grain boundaries in fcc Cu and bcc Nb, and report on progress towards the implementation of charge self-consistency and total-energy capabilities.

Experiences with the Quadratic Korringa-Kohn-Rostoker Band Theory Method

1991 ◽  
Vol 253 ◽  
Author(s):  
J. S. Faulkner
Keyword(s):  
Entire Function ◽  
Multiple Scattering ◽  
Scattering Theory ◽  
Theory Method ◽  
Band Theory ◽  
Multiple Scattering Theory ◽  
Shape Approximation ◽  
Seitz Cell ◽  
The Matrix ◽  
Matrix Diagonalization

ABSTRACTThe Quadratic Korringa-Kohn-Rostoker method is a fast band theory method in the sense that all eigenvalues for a given k are obtained from one matrix diagonalization, but it differs from other fast band theory methods in that it is derived entirely from multiple-scattering theory, without the introduction of a Rayleigh-Ritz variational step. In this theory, the atomic potentials are shifted by Δασ(r) with Δ equal to E-E0 and σ(r) equal to one when r is inside the Wigner-Seitz cell and zero otherwise, and it turns out that the matrix of coefficients is an entire function of Δ. This matrix can be terminated to give a linear KKR, quadratic KKR, cubic KKR, …, or not terminated at all to give the pivoted multiple-scattering equations. Full potentials are no harder to deal with than potentials with a shape approximation.

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