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Effective homogeneity of the exchange–correlation and non-interacting kinetic energy functionals under density scaling
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10.1063/1.3676722
/content/aip/journal/jcp/136/3/10.1063/1.3676722
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/3/10.1063/1.3676722
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Effective homogeneities of for atoms. The horizontal line indicates k xc, eff = 4/3.

Image of FIG. 2.
FIG. 2.

Effective homogeneities of for closed-shell molecules. For systems that do not bind the excess electron, is computed using the negative (ETS) electron affinity.

Image of FIG. 3.
FIG. 3.

Effective homogeneities of for closed-shell molecules that do not bind an excess electron. is computed using A = 0.

Image of FIG. 4.
FIG. 4.

Effective homogeneities of for atoms. The horizontal line indicates .

Image of FIG. 5.
FIG. 5.

Effective homogeneities of for molecules.

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/content/aip/journal/jcp/136/3/10.1063/1.3676722
2012-01-17
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effective homogeneity of the exchange–correlation and non-interacting kinetic energy functionals under density scaling
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/3/10.1063/1.3676722
10.1063/1.3676722
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