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Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation
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10.1063/1.3676174
/content/aip/journal/jcp/136/3/10.1063/1.3676174
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/3/10.1063/1.3676174

Figures

Image of FIG. 1.
FIG. 1.

The correlation potential of He for RPA (Ref. 38) (dotted), for RPA in this work (dashed), and the exact correlation potential52 (solid).

Image of FIG. 2.
FIG. 2.

The correlation potential of Be for RPA (Ref. 38) (dotted), for RPA in this work (dashed), and the exact correlation potential52 (solid).

Image of FIG. 3.
FIG. 3.

The correlation potential of Ne for RPA (Ref. 38) (dotted), for RPA in this work (dashed), and the exact correlation potential52 (solid).

Image of FIG. 4.
FIG. 4.

The correlation potential along the bond axis with the bond midpoint at zero. The system is 1D H2 with a soft Coulomb potential.

Image of FIG. 5.
FIG. 5.

The correlation potential of H2 along the bond axis. The bond midpoint is at zero. We show the RPA correlation potential for interatomic distance 1.4 (solid), 5.0 (dotted), and 10.0 (dashed).

Image of FIG. 6.
FIG. 6.

The correlation potential along the bond with the bond midpoint at zero. The system is 1D LiH with a soft Coulomb potential. The Li atom is located at −1, −1.5, and −4 bohrs, respectively. The H atom is located at 1, 1.5, and 4 bohrs, respectively.

Image of FIG. 7.
FIG. 7.

The correlation potential of LiH along the bond axis. The bond midpoint is at zero. The Li atom is located at −1.5, −2.5, and −4 bohrs, respectively. The H atom is located at 1.5, 2.5, and 4 bohrs, respectively.

Image of FIG. 8.
FIG. 8.

The total energy of H as a function of number of electrons for EXX (blue), RPA (red), and exact (black).

Image of FIG. 9.
FIG. 9.

The total energy of Li as a function of number of electrons for EXX (blue), RPA (red), and exact (black).

Image of FIG. 10.
FIG. 10.

The total energy of dissociated LiH as a function of number of electrons at the H atom for EXX (blue), RPA (red), and exact (black).

Tables

Generic image for table
Table I.

Energies in Hartree.

Generic image for table
Table II.

Total energies in Hartree in the dissociation limit.

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/content/aip/journal/jcp/136/3/10.1063/1.3676174
2012-01-17
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/3/10.1063/1.3676174
10.1063/1.3676174
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