scholarly journals Towards nonlocal density functionals by explicit modeling of the exchange-correlation hole in inhomogeneous systems

2013 ◽  
Vol 87 (2) ◽  
Author(s):  
K. J. H. Giesbertz ◽  
R. van Leeuwen ◽  
U. von Barth
Keyword(s):  
Density Functionals ◽  
Exchange Correlation ◽  
Inhomogeneous Systems ◽  
Correlation Hole

DENSITY FUNCTIONALS AND SMALL INTERPARTICLE SEPARATIONS IN ELECTRONIC SYSTEMS

1995 ◽  
Vol 09 (14) ◽  
pp. 829-838 ◽  
Author(s):  
KIERON BURKE ◽  
JOHN P. PERDEW
Keyword(s):  
Spin Density ◽  
Density Functional ◽  
Electronic System ◽  
Electronic Systems ◽  
Hole Density ◽  
Density Functionals ◽  
Sum Rule ◽  
Exchange Correlation ◽  
Strongly Interacting ◽  
Correlation Hole

We review some recent results concerning the probability that two electrons will be found close together in any interacting electronic system, and why this probability is usually well approximated by local (LSD) and semilocal spin density functional theories. The success of these approximations for the energy in "normal" systems is explained by the usual sum rule arguments on the system- and spherically-averaged exchange-correlation hole density <n xc (u)>, coupled with the nearly correct, but not exact, behavior of these approximations as the interelectronic separation u → 0. We argue that the accuracy of the LSD on-top hole density in "normal" systems is due to its accuracy in the noninteracting, weakly-interacting, and strongly-interacting limits.

scholarly journals London dispersion forces without density distortion: a path to first principles inclusion in density functional theory

2020 ◽  
Vol 224 ◽  
pp. 145-165
Author(s):  
Derk Pieter Kooi ◽  
Paola Gori-Giorgi
Keyword(s):  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
Dispersion Forces ◽  
Density Functionals ◽  
Functional Theory ◽  
Exchange Correlation ◽  
State Densities ◽  
London Dispersion ◽  
London Dispersion Forces

We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange–correlation holes of the isolated fragments.

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

2012 ◽  
Vol 85 (23) ◽  
Author(s):  
Jess Wellendorff ◽  
Keld T. Lundgaard ◽  
Andreas Møgelhøj ◽  
Vivien Petzold ◽  
David D. Landis ◽  
...  
Keyword(s):  
Surface Science ◽  
Error Estimation ◽  
Model Development ◽  
Density Functionals ◽  
Correlation Model ◽  
Exchange Correlation

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
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