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Finite jellium models. I. Restricted Hartree–Fock calculations
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10.1063/1.1873552
/content/aip/journal/jcp/122/15/10.1063/1.1873552
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/15/10.1063/1.1873552

Figures

Image of FIG. 1.
FIG. 1.

Total energy for electrons (mean density ) in a cube. RHF theory with basis functions was used.

Image of FIG. 2.
FIG. 2.

Fock exchange energy for electrons (mean density ) in a cube. RHF theory with basis functions was used.

Image of FIG. 3.
FIG. 3.

Dirac exchange energy for electrons (mean density ) in a cube. RHF theory with basis functions was used.

Image of FIG. 4.
FIG. 4.

Mean square density for electrons (mean density ) in a cube. RHF theory with basis functions was used.

Image of FIG. 5.
FIG. 5.

HOMO-LUMO gap for electrons (mean density ) in a cube. RHF theory with basis functions was used.

Image of FIG. 6.
FIG. 6.

The ratio (5.7) for electrons (mean density ) in a cube. RHF theory with basis functions was used.

Tables

Generic image for table
Table I.

Irreducible representations of spanned by a set of basis functions.

Generic image for table
Table II.

Energies and symmetries of the particle-in-a-box wave functions.

Generic image for table
Table III.

Number of distinct, nonvanishing integrals with , .

Generic image for table
Table IV.

A selection of low-order canonical integrals [see Eq. (4.2) for definition] to ten-decimal places.

Generic image for table
Table V.

Total energy , Fock exchange energy , Dirac exchange energy , and HOMO-LUMO gap for electrons and basis functions. Restricted Hartree–Fock (RHF) theory and a mean density were used in all cases.

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/content/aip/journal/jcp/122/15/10.1063/1.1873552
2005-04-20
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Finite jellium models. I. Restricted Hartree–Fock calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/15/10.1063/1.1873552
10.1063/1.1873552
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