ELECTRONIC STRUCTURE OF SOLIDS IN THE SELF-INTERACTION CORRECTED LOCAL-SPIN-DENSITY APPROXIMATION

1993 ◽  
Vol 04 (02) ◽  
pp. 417-424
Author(s):  
AXEL SVANE
Keyword(s):  
Electronic Structure ◽  
Spin Density ◽  
Tight Binding ◽  
Energy Functional ◽  
Descent Method ◽  
Steepest Descent Method ◽  
Orbital Method ◽  
Local Spin Density Approximation ◽  
Local Spin ◽  
Structure Calculations

An ab-initio implementation of self-interaction corrections (SIC) within local spin density (LSD) electronic structure calculations of solids is presented. The linear-muffin-tin orbital method is used in the tight-binding representation and with the atomic spheres approximation. The variational minimum of the SIC-LSD energy functional is found by the steepest descent method, i.e., no matrix diagonalizations are involved. Special care is taken to secure stability with respect to unitarian mixing of electron states. Applied to the transition metal monoxides and La 2 CuO 4 the SIC-LSD significantly improves the desription in comparison to LSD.

Electronic Structure of Ordered and Disordered Ternary Intermetallics

1992 ◽  
Vol 291 ◽  
Author(s):  
C. Wolverton ◽  
D. De Fontaine
Keyword(s):  
Electronic Structure ◽  
Tight Binding ◽  
Real Space ◽  
Orbital Method ◽  
Densities Of States ◽  
Effective Pair ◽  
Ternary Additions ◽  
Self Consistency ◽  
Structure Calculations ◽  
Space Method

ABSTRACTA cluster expansion for energetics is combined with a direct, real-space method of studying the electronic structure of ordered and disordered ternary intermetallics. The electronic structure calculations are based on an explicit averaging of local quantities over a small number of randomly chosen configurations. Quantities such as densities of states, one-electron energies, etc., are computed within the framework of the first-principles tight-binding linear muffin-tin orbital method (TB-LMTO). Effective pair interactions, which describe the ordering tendencies of the alloy, are computed for the full ternary alloy. With this technique, then, the effects on ordering trends of ternary additions to a binary alloy may be obtained. Results for Ag-Pd-Rh and Ni-Al-Cu are shown. The self-consistency of these calculations is checked against the fully self-consistent ordered LMTO calculations.

scholarly journals Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1980 ◽  
Vol 58 (8) ◽  
pp. 1200-1211 ◽  
Author(s):  
S. H. Vosko ◽  
L. Wilk ◽  
M. Nusair
Keyword(s):  
Spin Density ◽  
Correlation Energy ◽  
Electron Gas ◽  
Interpolation Formula ◽  
Maximum Error ◽  
Energy Functional ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Local Spin ◽  
Spin Polarized

We assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the local spin density approximation to the exchange-correlation energy functional. By accurately recalculating the RPA correlation energy as a function of electron density and spin polarization we demonstrate the inadequacies of the usual approximation for interpolating between the para- and ferro-magnetic states and present an accurate new interpolation formula. A Padé approximant technique is used to accurately interpolate the recent Monte Carlo results (para and ferro) of Ceperley and Alder into the important range of densities for atoms, molecules, and metals. These results can be combined with the RPA spin-dependence so as to produce a correlation energy for a spin-polarized homogeneous electron gas with an estimated maximum error of 1 mRy and thus should reliably determine the magnitude of non-local corrections to the local spin density approximation in real systems.

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