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Obtaining Hartree–Fock and density functional theory doubly excited states with Car–Parrinello density matrix search
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10.1063/1.3266564
/content/aip/journal/jcp/131/20/10.1063/1.3266564
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/20/10.1063/1.3266564

Figures

Image of FIG. 1.
FIG. 1.

(a) Energy and (b) rms gradient of energy with respect to the density [Eq. (5)], and (c) population of orbital, in atomic units, during the time-evolution of electrons in calculated with CP-DMS//TDHF/STO-3G. ,

Image of FIG. 2.
FIG. 2.

Electron orbital populations for LiH using CP-DMS//TDHF/STO-3G: (a) laser field aligned perpendicular to the molecular axis, , , (b) laser field aligned parallel to the molecular axis, , , and (c) laser field aligned parallel to the molecular axis, , Solid line indicates field on, and dashed line indicates field off.

Image of FIG. 3.
FIG. 3.

Electron orbital populations for butadiene using CP-DMS//TDHF with (a) STO-3G, , and (b) , ,

Tables

Generic image for table
Table I.

Excitation energies (in atomic units) of doubly excited electronic states computed with CP-DMS//TDHF/STO-3G. Relevant full CI results are shown for comparison.

Generic image for table
Table II.

Excitation energy (in atomic units) and corresponding final electron populations for transition of ethylene and butadiene.

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/content/aip/journal/jcp/131/20/10.1063/1.3266564
2009-11-23
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Obtaining Hartree–Fock and density functional theory doubly excited states with Car–Parrinello density matrix search
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/20/10.1063/1.3266564
10.1063/1.3266564
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