Extension of the local-spin-density exchange-correlation approximation to multiplet states

1995 ◽  
Vol 91 (3) ◽  
pp. 147 ◽  
Author(s):  
A. D. Becke ◽  
A. Savin ◽  
H. Stoll
Keyword(s):  
Spin Density ◽  
Exchange Correlation ◽  
Local Spin ◽  
Correlation Approximation

scholarly journals Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations

2014 ◽  
Vol 112 (7) ◽  
Author(s):  
Valentin V. Karasiev ◽  
Travis Sjostrom ◽  
James Dufty ◽  
S. B. Trickey
Keyword(s):  
Free Energy ◽  
Gas Exchange ◽  
Spin Density ◽  
Electron Gas ◽  
Exchange Correlation ◽  
Local Spin

On the calculation of atomization energies of organic molecules in the Xα local spin density approximation

1988 ◽  
Vol 66 (12) ◽  
pp. 3166-3170 ◽  
Author(s):  
S. Fliszàr ◽  
S. Rioux ◽  
J. Andzelm ◽  
C. Minichino ◽  
E. C. Vauthier
Keyword(s):  
Spin Density ◽  
Organic Molecules ◽  
Correlation Energy ◽  
Local Spin Density Approximation ◽  
Potential Minimum ◽  
Alkyl Radicals ◽  
Exchange Correlation ◽  
Local Spin ◽  
Energy Formula ◽  
Additivity Rules

The atomization energies of selected alkanes, alkyl radicals, and amines are deduced from Xα local spin density calculations of E, the total energy of a molecule in its potential minimum. Both the exchange-correlation energy, [Formula: see text], and [Formula: see text] itself obey, in a first approximation, simple atom-by-atom additivity rules. The appropriate α's for use in Xα(LSD) calculations of organic molecules thus appear as weighted averages and depend on the particular composition of each molecule. The at least approximate validity of this averaging procedure is illustrated by the accuracy of calculated atomization energies.

Local spin-density theory of spin-glasses

1996 ◽  
Vol 157-158 ◽  
pp. 619-621 ◽  
Author(s):  
Ch. Becker ◽  
J. Hafner ◽  
R. Lorenz
Keyword(s):  
Spin Density ◽  
Spin Glasses ◽  
Local Spin
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