Add to ORKGApproximate density functional theory (DFT) covers long-range non-dynamic electron correlation via the exchange functional while the correlation functional includes just the short-range dynamic electron correlation effects. We show that the self-interaction error of approximate exchange functionals (local density approximation, LDA and others) mimics the long-range correlation effects. For this purpose the exchange hole is investigated at the Hartree–Fock, the LDA, and the self-interaction corrected (SIC)-LDA levels of theory. 2002 Elsevier Science B.V. All rights reserved. 1
From a simplified version of the mathematical structure of the strong coupling limit of the exact ex...
Kohn-Sham density functional theory (DFT) is a popular method used to investigate the properties of ...
Density functional theory (DFT), in its approximate Kohn-Sham formalism, is a highly-acclaimed compu...
The electron correlation e ects covered by density functional theory (DFT) can be assessed qualitat...
The complex nature of electron-electron correlations is made manifest in the very simple but nontriv...
Common density functional approximations (DFAs) for the exchange-correlation energy suffer from self...
Self-interaction error (SIE) is considered to be one of the major sources of error in most approxima...
Abstract: Multi-reference effects can be covered by density functional theory (DFT) either implicitl...
We present a systematic study on the exchange-correlation effects in screened-exchange local densit...
The density functional based tight-binding (DFTB) method can benefit substantially from a number of ...
International audienceThe accuracy of electronic structure calculations performed in the framework o...
The Hohenberg-Kohn-Sham (HKS) density functional theory (DFT) is widely used to compute electronic s...
The Hohenberg-Kohn-Sham (HKS) density functional theory (DFT) is widely used to compute electronic s...
We put forward an approach for the development of a nonlocal density functional by a direct modeling...
The self-interaction error (SIE) is one of the major drawbacks of practical exchange-correlation fun...
From a simplified version of the mathematical structure of the strong coupling limit of the exact ex...
Kohn-Sham density functional theory (DFT) is a popular method used to investigate the properties of ...
Density functional theory (DFT), in its approximate Kohn-Sham formalism, is a highly-acclaimed compu...
The electron correlation e ects covered by density functional theory (DFT) can be assessed qualitat...
The complex nature of electron-electron correlations is made manifest in the very simple but nontriv...
Common density functional approximations (DFAs) for the exchange-correlation energy suffer from self...
Self-interaction error (SIE) is considered to be one of the major sources of error in most approxima...
Abstract: Multi-reference effects can be covered by density functional theory (DFT) either implicitl...
We present a systematic study on the exchange-correlation effects in screened-exchange local densit...
The density functional based tight-binding (DFTB) method can benefit substantially from a number of ...
International audienceThe accuracy of electronic structure calculations performed in the framework o...
The Hohenberg-Kohn-Sham (HKS) density functional theory (DFT) is widely used to compute electronic s...
The Hohenberg-Kohn-Sham (HKS) density functional theory (DFT) is widely used to compute electronic s...
We put forward an approach for the development of a nonlocal density functional by a direct modeling...
The self-interaction error (SIE) is one of the major drawbacks of practical exchange-correlation fun...
From a simplified version of the mathematical structure of the strong coupling limit of the exact ex...
Kohn-Sham density functional theory (DFT) is a popular method used to investigate the properties of ...
Density functional theory (DFT), in its approximate Kohn-Sham formalism, is a highly-acclaimed compu...