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Nonvariational time-dependent multiconfiguration self-consistent field equations for electronic dynamics in laser-driven molecules
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10.1063/1.2774979
/content/aip/journal/jcp/127/17/10.1063/1.2774979
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/17/10.1063/1.2774979
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color online) (a) Variation with of the squared modulus of the coefficients of the three CSFs , in the ground state of the field-free molecule, treated in minimal basis. (b) Potential energy curves (PECs) associated with the three eigenstates of the field-free electronic Hamiltonian of the molecule in minimal basis. Solid lines denote results obtained by diagonalizing the Hamiltonian matrix in the three-CSF basis using exact H-atom orbitals. Dotted lines denote results of a MCSCF calculations within COLUMBUS using the basis and an active space defined by the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the molecule defined in this basis.

Image of FIG. 2.
FIG. 2.

(Color online) Variations of the population , of the field-free orbital, with time for and , for the case of a field with Results obtained by the MATHEMATICA implementation of the methodology are shown in solid (black) lines, those of the COLUMBUS implementation, using a basis and an active space defined by the HOMO and LUMO of the field-free molecule defined in this basis, are shown in dotted (red) lines.

Image of FIG. 3.
FIG. 3.

(Color online) Variations of the population , of the field-free orbital, with time as a function of , for the case of a weak field with (a) , (b)

Image of FIG. 4.
FIG. 4.

(Color online) Variations of the probability , varying from 1 to 3 from top to bottom, of finding the molecule in a field-free CSF, with the time and the internuclear distance , for the case of a field with (a) , (b)

Image of FIG. 5.
FIG. 5.

(Color online) Variations of the CI coefficients (in modulus squared) with ranging from 1 to 3 from top to bottom, of the current CSFs in the time-dependent state , as defined in Eq. (7), with the time and the internuclear distance , for the case of a field with (a) , (b)

Image of FIG. 6.
FIG. 6.

(Color online) Variations of with and , on top, and of ( in red thin lines, in blue thick lines) with at and , in the bottom part, for the case of a field with (a) , (b)

Image of FIG. 7.
FIG. 7.

(Color online) Variations, with and , of for the case of a field with The plots on the left column are for , those on the right are for . , on the first row, on the second row, and on the last row.

Image of FIG. 8.
FIG. 8.

(Color online) Variations, with and , of for the case of a field with The plots on the left column are for , those on the right are for . , on the first row, on the second row, and on the last row.

Image of FIG. 9.
FIG. 9.

(Color online) Pair distribution as a function of and , and for (left column) and (right column), at three times of the optical cycle , namely, (first row), (second row), and (last row). The field frequency is and the field amplitude is

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/content/aip/journal/jcp/127/17/10.1063/1.2774979
2007-11-06
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nonvariational time-dependent multiconfiguration self-consistent field equations for electronic dynamics in laser-driven molecules
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/17/10.1063/1.2774979
10.1063/1.2774979
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