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Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity
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10.1063/1.2961035
/content/aip/journal/jcp/129/4/10.1063/1.2961035
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/4/10.1063/1.2961035

Figures

Image of FIG. 1.
FIG. 1.

PBE and PBE(AC) exchange-correlation potentials in the HF molecule plotted along the bond axis. The horizontal lines indicate the LUMO orbital energies

Image of FIG. 2.
FIG. 2.

Exchange-correlation potentials plotted along the bond axis. (a) using , (b) HF using , and (c) HF using .

Image of FIG. 3.
FIG. 3.

Schematic plots of electronic energy vs electron number for systems that (a) do bind and (b) do not bind an excess electron. The solid line connecting the energy points is the exact ground state energy; the dashed curve represents a typical local functional behavior, with the integer energies set equal to the exact values for clarity. See text for full details.

Tables

Generic image for table
Table I.

Accuratea vertical ionization potentials and electron affinities (in a.u.).

Generic image for table
Table II.

HOMO energies compared to . All quantities are in a.u.

Generic image for table
Table III.

LUMO energies compared to and . All quantities are in a.u.

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/content/aip/journal/jcp/129/4/10.1063/1.2961035
2008-07-30
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/4/10.1063/1.2961035
10.1063/1.2961035
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