Using the spin-resolved electronic direct correlation function to estimate the correlation energy of the spin-polarized uniform electron gas

2012 ◽  
Vol 73 (5) ◽  
pp. 670-673 ◽  
Author(s):  
Rogelio Cuevas-Saavedra ◽  
Paul W. Ayers
Keyword(s):  
Correlation Function ◽  
Correlation Energy ◽  
Electron Gas ◽  
Direct Correlation Function ◽  
Spin Polarized ◽  
Uniform Electron Gas

scholarly journals An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas

2019 ◽  
Vol 150 (19) ◽  
pp. 191101 ◽  
Author(s):  
Tina N. Mihm ◽  
Alexandra R. McIsaac ◽  
James J. Shepherd
Keyword(s):  
Correlation Energy ◽  
Twist Angle ◽  
Electron Gas ◽  
Uniform Electron Gas

EXCHANGE-CORRELATION FUNCTIONALS FROM THE IDENTICAL-PARTICLE ORNSTEIN-ZERNIKE EQUATION: BASIC FORMULATION AND NUMERICAL ALGORITHMS

2010 ◽  
Vol 24 (25n26) ◽  
pp. 5115-5127 ◽  
Author(s):  
ROGELIO CUEVAS-SAAVEDRA ◽  
PAUL W. AYERS
Keyword(s):  
Correlation Function ◽  
Correlation Energy ◽  
Identical Particle ◽  
Numerical Algorithms ◽  
Direct Correlation Function ◽  
Correlation Integral ◽  
Exchange Correlation ◽  
Theory Of Liquids ◽  
Correlation Hole ◽  
Particle Nature

We adapt the classical Ornstein-Zernike equation for the direct correlation function of classical theory of liquids in order to obtain a model for the exchange-correlation hole based on the electronic direct correlation function. Because we explicitly account for the identical-particle nature of electrons, our result recovers the normalization of the exchange-correlation hole. In addition, the modified direct correlation function is shorted-ranged compared to the classical formula. Functionals based on hole models require six-dimensional integration of a singular integrand to evaluate the exchange-correlation energy, and we present several strategies for efficiently evaluating the exchange-correlation integral in a numerically stable way.

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