scholarly journals Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals

2013 ◽  
Vol 88 (12) ◽  
Author(s):  
Lucian A. Constantin ◽  
Eduardo Fabiano ◽  
Fabio Della Sala
Keyword(s):  
Model Application ◽  
Exchange Correlation ◽  
Correlation Hole ◽  
Hole Model

Charge density reconstitution from approximate exchange-correlation holes

2009 ◽  
Vol 87 (10) ◽  
pp. 1444-1450 ◽  
Author(s):  
Paola Gori-Giorgi ◽  
János G. Ángyán ◽  
Andreas Savin
Keyword(s):  
Charge Density ◽  
Local Density ◽  
Core Region ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Exchange Correlation ◽  
The Core ◽  
Weighted Integral ◽  
Correlation Hole ◽  
Hole Model

The electronic charge density and the expectation of any monoelectronic operator can be reconstructed by a density-weighted integral of the exchange-correlation hole. This property can be used to test and improve approximate holes that are not spherically averaged. As an example, we test the Becke–Roussel exhange-hole model in its nonspherical formulation on small atoms, finding that it accurately reproduces the density in the core region, while missing some of the features of the valence and core-valence regions. The same test on the local-density approximation shows poor results, as expected.

scholarly journals The Many-Body Exchange-Correlation Hole at Metal Surfaces

2009 ◽  
Vol 5 (4) ◽  
pp. 895-901 ◽  
Author(s):  
Lucian A. Constantin ◽  
J. M. Pitarke
Keyword(s):  
Metal Surfaces ◽  
Many Body ◽  
Exchange Correlation ◽  
Correlation Hole ◽  
The Many

Theoretical study of the ethane ionization spectra within the correlation hole model

1979 ◽  
Vol 54 (1) ◽  
pp. 53-58 ◽  
Author(s):  
Federico Moscardó ◽  
Miguel Paniagua ◽  
Emilio San-Fabián
Keyword(s):  
Theoretical Study ◽  
Correlation Hole ◽  
Hole Model

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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