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Juxtaposing density matrix and classical path-based wave packet dynamics
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10.1063/1.4723669
/content/aip/journal/jcp/136/21/10.1063/1.4723669
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/21/10.1063/1.4723669
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Numerical estimates of the spectral density for different numbers of samples and different time steps. The analytical form is indistinguishable from the numerical results with dt = 0.1 fs and 5000 samples.

Image of FIG. 2.
FIG. 2.

Population of the excited site for different reorganization energies λ and equal average site energies.

Image of FIG. 3.
FIG. 3.

Population of the excited site for different reorganization energies λ and a difference in average site energies of ΔE = V = 100 cm−1.

Image of FIG. 4.
FIG. 4.

Absorption line shapes with ΔE = 0 (left) and ΔE = V (right) for three different values of the reorganization energy. The solid lines represent the wave packet results and the dashed lines those from the density matrix theory. The different reorganisation energies are indicated by the color code: black λ = 20 cm−1, red λ = 50 cm−1, and blue λ = 500 cm−1.

Image of FIG. 5.
FIG. 5.

Excitation dynamics calculated using the temperature-corrected wave packet approach and the present normalized version thereof compared with the density matrix results for a difference in average site energies of ΔE = V = 100 cm−1.

Image of FIG. 6.
FIG. 6.

Coherence between the two sites in site representation. The red dashed line shows the density matrix results, the black solid the standard Ehrenfest without back reaction, blue dash-dotted the temperature-corrected version and the green dotted line the normalized temperature-corrected variant. 50 000 samples were used to minimize the wiggles due to poor sampling.

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/content/aip/journal/jcp/136/21/10.1063/1.4723669
2012-06-01
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Juxtaposing density matrix and classical path-based wave packet dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/21/10.1063/1.4723669
10.1063/1.4723669
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