Add to ORKG用一种简单的方法说明任何能量的密度泛函的自相互作用修正(SIC)。自相互作用的单电子势采用变分原理。在Hohenberg—Kohn理论框架下,通过引进了与轨道无关的单粒子势,和在Kohn-Sham框架下的局域势来修正。应用于一些用LSD方法会产生系统误差的物理问题上。结果表明当充分改进它的形状描述时,它正确收敛与交换关联域数值一致。We present one simply method for the self-interaction (SIC) of any density functional for the energy; correction of the self-consistent one-electron potential follows naturally from the variational principle. Our methods is sanctioned by the Hohenberg-Kohn theorem. We apply the method to LSD and show that it properly conserves the number content of the exchange-correlation hole, while substantially improving the description of its shape
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the depende...
Density functional theory (DFT), in its approximate Kohn-Sham formalism, is a highly-acclaimed compu...
This thesis examines some properties of atoms and molecules using one-electron self-interaction-corr...
The self-interaction error (SIE) is one of the major drawbacks of practical exchange-correlation fun...
Common density functional approximations (DFAs) for the exchange-correlation energy suffer from self...
The Hohenberg-Kohn-Sham (HKS) density functional theory (DFT) is widely used to compute electronic s...
The self-interaction error (SIE) in density functional theory (DFT) appears from the fact that the r...
Self-interaction error (SIE) is considered to be one of the major sources of error in most approxima...
The Hohenberg-Kohn-Sham (HKS) density functional theory (DFT) is widely used to compute electronic s...
Abstract. We provide a brief outline of the Self Interaction Problem in the Local Density Approximat...
Neste trabalho utilizamos sistemas modelos no desenvolvimento, implementação e análise de funcionais...
Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys...
Density functional theory (DFT) is a widely used computational method for studying electronic struct...
Density functional theory (DFT) is a widely used computational method for studying electronic struct...
We have implemented the self-interaction correction (SIC) to the local approximation of the density ...
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the depende...
Density functional theory (DFT), in its approximate Kohn-Sham formalism, is a highly-acclaimed compu...
This thesis examines some properties of atoms and molecules using one-electron self-interaction-corr...
The self-interaction error (SIE) is one of the major drawbacks of practical exchange-correlation fun...
Common density functional approximations (DFAs) for the exchange-correlation energy suffer from self...
The Hohenberg-Kohn-Sham (HKS) density functional theory (DFT) is widely used to compute electronic s...
The self-interaction error (SIE) in density functional theory (DFT) appears from the fact that the r...
Self-interaction error (SIE) is considered to be one of the major sources of error in most approxima...
The Hohenberg-Kohn-Sham (HKS) density functional theory (DFT) is widely used to compute electronic s...
Abstract. We provide a brief outline of the Self Interaction Problem in the Local Density Approximat...
Neste trabalho utilizamos sistemas modelos no desenvolvimento, implementação e análise de funcionais...
Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys...
Density functional theory (DFT) is a widely used computational method for studying electronic struct...
Density functional theory (DFT) is a widely used computational method for studying electronic struct...
We have implemented the self-interaction correction (SIC) to the local approximation of the density ...
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the depende...
Density functional theory (DFT), in its approximate Kohn-Sham formalism, is a highly-acclaimed compu...
This thesis examines some properties of atoms and molecules using one-electron self-interaction-corr...