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Self-interaction correction and the optimized effective potential
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10.1063/1.2944272
/content/aip/journal/jcp/129/1/10.1063/1.2944272
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/1/10.1063/1.2944272

Figures

Image of FIG. 1.
FIG. 1.

Left: Kohn–Sham orbital densities of with interatomic distances of 2.5 and , respectively, obtained from self-consistent KS-KLI calculation. Up- and down-spin orbitals are identical. Right: Kohn–Sham spin-orbital densities for the same system obtained from self-consistent KS-OEP calculation.

Image of FIG. 2.
FIG. 2.

Left: Kohn–Sham spin-orbital densities (i.e., ) of obtained from self-consistent LOC-OEP calculation. Middle: Localized spin-orbital densities (i.e., ) for the same calculation. Right: Spin densities from self-consistent LOC-KLI and self-consistent LOC-OEP.

Image of FIG. 3.
FIG. 3.

ground-state energy as a function of the internuclear distance . The energy of the exact nonrelativistic dissociation limit is (Ref. 5); the experimental equilibrium bond length is (Ref. 68).

Tables

Generic image for table
Table I.

Total energy and components of the electronic energy in rydbergs.

Generic image for table
Table II.

Negative HOMO and LUMO energies and their difference (gap) in rydbergs compared to experimental IPs and excitation energies (Ref. 66). Experimental excitation energies refer to final singlet and triplet states , respectively.

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2008-07-07
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Self-interaction correction and the optimized effective potential
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/1/10.1063/1.2944272
10.1063/1.2944272
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