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

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.

Theory of the short-range correlation hole model

2005 ◽  
Vol 103 (15-16) ◽  
pp. 2093-2103 ◽  
Author(s):  
Thomas M. Henderson ◽  
Rodney J. Bartlett *
Keyword(s):  
Short Range ◽  
Short Range Correlation ◽  
Range Correlation ◽  
Correlation Hole ◽  
Hole Model

Adsorption of H2O and H2S on the (100) surface of silicon. A theoretical study

1987 ◽  
Vol 84 ◽  
pp. 799-803 ◽  
Author(s):  
Vincenzo Barone ◽  
Francesco Lelj ◽  
Nino Russo ◽  
Marirosa Toscano
Keyword(s):  
Theoretical Study
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