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Modeling the doubly excited state with time-dependent Hartree–Fock and density functional theories
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10.1063/1.3020336
/content/aip/journal/jcp/129/20/10.1063/1.3020336
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/20/10.1063/1.3020336

Figures

Image of FIG. 1.
FIG. 1.

TDHF maximum population of the antibonding orbital for and as a function of applied field intensity and field frequency (a.u.).

Image of FIG. 2.
FIG. 2.

Residual dipole oscillation amplitude for as a function of excitation from the ground state.

Image of FIG. 3.
FIG. 3.

DFT (a) correlation and (b) exchange energies for as a function of excitation from the ground state.

Image of FIG. 4.
FIG. 4.

real-time TDHF orbital energies as a function of excitation from the ground state.

Image of FIG. 5.
FIG. 5.

Real-time TDHF absorption peak energy for and as a function of excitation from the ground state.

Tables

Generic image for table
Table I.

For minimal basis and , energy gaps (in a.u.) between the ground and doubly excited states, and the linear response (LR) singly excited excitation energies. The singly-excited state energy gap is calculated with perturbative linear response (LR) methods, and the energy gap is calculated with the nonperturbative real-time TDHF and TDDFT approaches. The relevant full CI results are also shown for comparison.

Generic image for table
Table II.

The ground and doubly excited state dipoles (in a.u.) of minimal basis . The two atoms of are equally spaced around the origin at .

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/content/aip/journal/jcp/129/20/10.1063/1.3020336
2008-11-25
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Modeling the doubly excited state with time-dependent Hartree–Fock and density functional theories
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/20/10.1063/1.3020336
10.1063/1.3020336
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