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Time-dependent density functional theory of open quantum systems in the linear-response regime
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10.1063/1.3549816
/content/aip/journal/jcp/134/7/10.1063/1.3549816
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/7/10.1063/1.3549816

Figures

Image of FIG. 1.
FIG. 1.

Absorption Spectrum of C2 + including the three lowest dipole allowed transitions. The curves shown are: (a) the bare Kohn–Sham spectrum, (b) the spectrum obtained by solving Eq. (64) with an adiabatic exchange-correlation kernel, and (c) the numerically exact spectrum obtained using experimental data. All linewidths have been scaled by a factor of c 3 (unscaled values are in Table II).

Image of FIG. 2.
FIG. 2.

Same as Fig. 1, but with a close-up view of the 2s → 3p and 2s → 4p transitions.

Image of FIG. 3.
FIG. 3.

Real part of the density–density response function of C2 + including the three lowest dipole allowed transitions. The effect of the photon bath is to broaden the dispersion over multiple frequencies. The curves shown are: (a) the bare Kohn–Sham dispersion, (b) the dispersion relation obtained by solving Eq. (64) with an adiabatic exchange-correlation kernel, and (c) the dispersion relation obtained using experimental data.

Image of FIG. 4.
FIG. 4.

Correction to the bare Kohn–Sham linewidth to first-order in G–L perturbation theory. All linewidths have been scaled by a factor of c 3 (unscaled values are in Table II).

Tables

Generic image for table
Table I.

Real part of the three lowest transition frequencies for C2 + in vacuum in a.u.

Generic image for table
Table II.

Imaginary part of the three lowest transition frequencies for C2 + in vacuum in a.u. The last column includes the G–L perturbation correction to the 2s → 2p transition.

Generic image for table
Table III.

Real part of the three lowest transition frequencies for C2 + in vacuum (a.u.) showing a comparison of the SMA and SPA to the full diagonalization of the Casida matrix. The experimental value is included as well for comparison.

Generic image for table
Table IV.

Matrix elements of the adiabatic Hartree-exchange-correlation kernel [Eq. (66)] used in solving Eq. (64) (a.u.).

Generic image for table
Table V.

Comparison of the bare Kohn–Sham eigenvalues using LDA and exact-exchange within the localized Hartree-Fock approximation (a.u.).

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/content/aip/journal/jcp/134/7/10.1063/1.3549816
2011-02-18
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Time-dependent density functional theory of open quantum systems in the linear-response regime
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/7/10.1063/1.3549816
10.1063/1.3549816
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