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Reduced density matrix hybrid approach: Application to electronic energy transfer
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10.1063/1.3687342
/content/aip/journal/jcp/136/8/10.1063/1.3687342
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/8/10.1063/1.3687342
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Population of site 1 in an EET dimer system considered by Ishizaki and Fleming with E 1E 2 = 100 cm−1, J = 100 cm−1, ω c = 53 cm−1 ( fs), and T = 300 K. Each site is coupled to its own bath with a Debye spectral density.

Image of FIG. 2.
FIG. 2.

The same as in Figure 1, but with ω c = 11 cm−1 ( fs).

Image of FIG. 3.
FIG. 3.

Downhill energy transfer rates for an EET dimer in the weakly non-adiabatic regime (ω c /J > 1), with E 1E 2 = 100 cm−1, J = 20 cm−1, ω c = 53 cm−1 ( fs), and T = 300 K.

Image of FIG. 4.
FIG. 4.

Population dynamics of the FMO complex at T = 300 K, with fs and bath initial conditions sampled from the Wigner distribution (for both Ehrenfest and the present hybrid method). The excitation is initially localized to site 1 in panels (a) and (b) and to site 6 in panels (c) and (d). Ehrenfest [(a),(c)] and the RDM-Hybrid approach [(b),(d)] are compared to exact results obtained with the reduced hierarchy equations (filled circles).

Image of FIG. 5.
FIG. 5.

Population dynamics of the remaining four BChl sites not depicted in Figs. 4(c) and 4(d), i.e., with site 6 initially excited.

Image of FIG. 6.
FIG. 6.

The same as in Fig. 4, but for the longer bath correlation time, fs.

Image of FIG. 7.
FIG. 7.

Population dynamics of the FMO complex at T = 77 K, with fs and bath initial conditions sampled from the Wigner distribution (for both Ehrenfest and the present hybrid method). The excitation is initially localized to site 1 in panels (a) and (b) and to site 6 in panels (c) and (d). Ehrenfest [(a),(c)] and the RDM-Hybrid approach [(b),(d)] are compared to exact results obtained with the reduced hierarchy equations (filled circles).

Image of FIG. 8.
FIG. 8.

Effects of initial bath preparation on the FMO population dynamics at T = 77 K with fs. Solid lines depict the unshifted (spectroscopic) initial condition, whereas dashed lines depict the shifted (solvated) initial condition, for a range of reorganization energies, λ (a)–(c). Also shown is a schematic diagram (d) of the lower energy adiabatic potential energy surface as a function of the collective bath coordinates, Q 1 and Q 2, to which sites 1 and 2 are coupled. Solid line arrows correspond to an unshifted initial condition and subsequent excitation dynamics, whereas the dotted line arrow corresponds to an initial condition shifted to the minimum of site 1, trapping the excitation.

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/content/aip/journal/jcp/136/8/10.1063/1.3687342
2012-02-27
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Reduced density matrix hybrid approach: Application to electronic energy transfer
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/8/10.1063/1.3687342
10.1063/1.3687342
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