Self-interaction error (SIE)顾名思义就是电子自己和自己相互作用产生的误差，DFT框架下把多电子体系的...
前一阵看李晨的报告，他们有提到用He的体系去做矫正，蔻享学术有录屏 或许可以帮到学长。这个可能不是...
Dutoi AD, Head-Gordon M (2006) Self-interaction error of local density functionals for alkali–halide dissociation. Chem Phys Lett 422:230–233Dutoi, A. D.; Head-Gordon, M. Self-interaction error of local density functionals for alkali-halide dissociation. Chem. Phys. Lett. Apr. 2006, ...
The self-interaction corrections get rid of the self-interaction error, which is the sum of the Coulomb and exchange self-interactions that remains because of the use of an approximate exchange functional. The most frequently used self-interaction correction is the Perdew-Zunger correction. However,...
The spurious interaction of an electron with itself-self-interaction error-is one of the biggest problems in modern density-functional theory. Some of its most glaring effects, such as qualitatively incorrect charge separation upon disso... S Lehtola,E? Jónsson,H Jónsson - 《Journal of Chemical...
Comparison of three different self-interaction corrections for an exactly solvable model sy.pdf 2015-02-02上传 Comparison of three different self-interaction corrections for an exactly solvable model sy 文档格式: .pdf 文档大小: 188.59K 文档页数: ...
李晨. From self-interaction correction to delocalization-error correction, a paradigm change in constructing density functional approximations[OL]. 2020-10-24 00:00. 北京. https://www.koushare.com/video/details/7380 复制 MLA 李晨. From self-interaction correction to delocalization-error correction, ...
− x2 σ2 , (21) one can see with equation (6) that the self-interaction part of the function Icr takes the form20 IsGelafuss (d) = m2 Nd erf d 2 σ , (22) where erf is the Gauss error ...
Supporting that interpretation, the present study found that good performing low error subjects perceived the task as less difficult than poor performing high error subjects, and, in addition, paid subjects perceived their experience on the task to be greater than did unpaid subjects. 展开 ...
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