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On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham
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10.1063/1.3655675
/content/aip/journal/jcp/135/16/10.1063/1.3655675
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/16/10.1063/1.3655675
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Time-dependent expectation values (in atomic units) of the dipole (first row), dipole velocity (second row), and dipole acceleration (third row) of the He atom using the d-aug-cc-pVQZ basis, obtained from TDHF (a)–(c), TDBLYP (d)–(f), and TDB3LYP (g)–(i). The red solid and blue dashed lines refer to the length gauge (LG) and the velocity gauge (VG), respectively.

Image of FIG. 2.
FIG. 2.

Time-dependent expectation values (in atomic units) of the dipole (first row), dipole velocity (second row), and dipole acceleration (third row) of the He atom using the aug-cc-pVTZ basis, obtained from TDHF (a)–(c), TDBLYP (d)–(f), and TDB3LYP (g)–(i). The red solid and blue dashed lines refer to the length gauge (LG) and the velocity gauge (VG), respectively.

Image of FIG. 3.
FIG. 3.

Time-dependent expectation values (in atomic units) of the dipole (first row), dipole velocity (second row), and dipole acceleration (third row) of the He atom using the 6-311++G** basis, obtained from TDHF (a)–(c), TDBLYP (d)–(f), and TDB3LYP (g)–(i). The red solid and blue dashed lines refer to the length gauge (LG) and the velocity gauge (VG), respectively.

Image of FIG. 4.
FIG. 4.

TDHF simulations of expectation values (in atomic units) of the dipole moment of the CO molecule in the basis of (a) 6-311++G**, (b) aug-cc-pVTZ, and (c) d-aug-cc-pVQZ, and the corresponding harmonic spectra (d)–(f). The red solid and blue dashed lines refer to the length gauge (LG) and the velocity gauge (VG), respectively.

Image of FIG. 5.
FIG. 5.

TDBLYP simulations of expectation values (in atomic units) of the dipole moment of the CO molecule in the basis of (a) 6-311++G**, (b) aug-cc-pVTZ, and (c) d-aug-cc-pVQZ, and the corresponding harmonic spectra (d)–(f). The red solid and blue dashed lines refer to the length gauge (LG) and the velocity gauge (VG), respectively.

Image of FIG. 6.
FIG. 6.

TDB3LYP simulations of expectation values (in atomic units) of the dipole moment of the CO molecule in the basis of (a) 6-311++G**, (b) aug-cc-pVTZ, and (c) d-aug-cc-pVQZ, and the corresponding harmonic spectra (d)–(f). The red solid and blue dashed lines refer to the length gauge (LG) and the velocity gauge (VG), respectively.

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/content/aip/journal/jcp/135/16/10.1063/1.3655675
2011-10-26
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/16/10.1063/1.3655675
10.1063/1.3655675
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