A new exchange–correlation functional free of delocalization and static correlation errors

2014 ◽  
Vol 16 (31) ◽  
pp. 16373-16377 ◽  
Author(s):  
Yu Liu ◽  
Jianzhong Wu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Energy ◽  
Density Approximation ◽  
Functional Theory ◽  
Weighted Density ◽  
Exchange Correlation ◽  
Static Correlation ◽  
Weighted Density Approximation

A combination of weighted density approximation and classical mapping leads to a new exchange–correlation energy free of delocalization and static correlation errors in Kohn–Sham density functional theory.

Exchange-Correlation Energy Densities and Response Potentials: Connection Between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond

2019 ◽  
Author(s):  
S. Giarrusso ◽  
Paola Gori-Giorgi
Keyword(s):  
Density Functional Theory ◽  
Strong Coupling ◽  
Density Functional ◽  
Correlation Energy ◽  
Order Term ◽  
Strong Coupling Limit ◽  
Local Form ◽  
Coupling Constant ◽  
Functional Theory ◽  
Exchange Correlation

We analyze in depth two widely used definitions (from the theory of conditional probablity amplitudes and from the adiabatic connection formalism) of the exchange-correlation energy density and of the response potential of Kohn-Sham density functional theory. We introduce a local form of the coupling-constant-dependent Hohenberg-Kohn functional, showing that the difference between the two definitions is due to a corresponding local first-order term in the coupling constant, which disappears globally (when integrated over all space), but not locally. We also design an analytic representation for the response potential in the strong-coupling limit of density functional theory for a model single stretched bond.<br>

Sulfur bonding in cyclic P2S2N4 systems: a density functional comparison of 1,1,5,5-tetramethylbicyclo[3.3.0]-1,5-diphospha-3,7-dithia-2,4,6,8-tetrazocine with the 1,1,3,5,5-pentamethyl-1,5-diphospha-3,7-dithia-2,4,6,8-tetrazocine anion

1994 ◽  
Vol 72 (6) ◽  
pp. 1582-1586 ◽  
Author(s):  
Heiko Jacobsen ◽  
Tom Ziegler ◽  
Tristram Chivers ◽  
Rainer Vollmerhaus
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Bond Strength ◽  
Sulfur Atom ◽  
Density Functional ◽  
Correlation Energy ◽  
Local Density ◽  
Density Approximation ◽  
Functional Theory ◽  
Sulfur Bond

The electronic structure and the bonding of the title compounds have been investigated using density functional theory within the local density approximation, adding nonlocal corrections to exchange and correlation energy. The çross-ring sulfur-sulfur bond energy in 1,1,5,5-tetramethylbicyclo[3.3.0]-1,5-diphospha-3,7-dithia-2,4,6,8-tetrazocine was estimated to be about 133 kJ/mol. The HOMO of the 1,1,3,5,5-pentamethyl-1,5-diphospha-3,7-dithia-2,4,6,8-tetrazocine anion is mainly localized at the site of the unmethylated sulfur atom and is antibonding with respect to the sulfur—carbon bond of the methylated sulfur atom, which has a relatively weak estimated bond strength of 218 kJ/mol.

Sign in / Sign up

Export Citation Format

Share Document