Add to ORKGAbstract. We provide a brief outline of the Self Interaction Problem in the Local Density Approximation of Density Functional Theory. We discuss how the problem can be circum-vented by a clean formulation of the theory and show a few examples of applications of a newly introduced simplified formulation of the theory.
Density functional theory (DFT), in its approximate Kohn-Sham formalism, is a highly-acclaimed compu...
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...
Self-interaction error (SIE) is considered to be one of the major sources of error in most approxima...
Two roads diverged in a yellow wood, And sorry I could not travel both And be one traveler, long I s...
We have implemented the self-interaction correction (SIC) to the local approximation of the density ...
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...
The self-interaction error (SIE) is one of the major drawbacks of practical exchange-correlation fun...
In this chapter, we discuss a method to alleviate self-interaction (SI) errors from the approximate ...
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the depende...
The self-interaction error (SIE) in density functional theory (DFT) appears from the fact that the r...
We present an atomic-orbital-based approximate scheme for self-interaction correction (SIC) to the l...
Approximate density functional theory (DFT) covers long-range non-dynamic electron correlation via t...
Neste trabalho utilizamos sistemas modelos no desenvolvimento, implementação e análise de funcionais...
The density functional based tight-binding (DFTB) method can benefit substantially from a number of ...
Density functional theory (DFT), in its approximate Kohn-Sham formalism, is a highly-acclaimed compu...
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...
Self-interaction error (SIE) is considered to be one of the major sources of error in most approxima...
Two roads diverged in a yellow wood, And sorry I could not travel both And be one traveler, long I s...
We have implemented the self-interaction correction (SIC) to the local approximation of the density ...
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...
The self-interaction error (SIE) is one of the major drawbacks of practical exchange-correlation fun...
In this chapter, we discuss a method to alleviate self-interaction (SI) errors from the approximate ...
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the depende...
The self-interaction error (SIE) in density functional theory (DFT) appears from the fact that the r...
We present an atomic-orbital-based approximate scheme for self-interaction correction (SIC) to the l...
Approximate density functional theory (DFT) covers long-range non-dynamic electron correlation via t...
Neste trabalho utilizamos sistemas modelos no desenvolvimento, implementação e análise de funcionais...
The density functional based tight-binding (DFTB) method can benefit substantially from a number of ...
Density functional theory (DFT), in its approximate Kohn-Sham formalism, is a highly-acclaimed compu...
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...