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Volumn 137, Issue 22, 2012, Pages

On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION FUNCTION; OPEN QUANTUM SYSTEMS; PREFACTORS; QM/MM CALCULATIONS; QUANTUM-CLASSICAL;

EID: 84871235981     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4769079     Document Type: Article
Times cited : (149)

References (63)
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    • asym(ω) by two
    • asym(ω) by two.
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    • Approximations such as the transition density cube (Ref.) can be employed to obtain couplings between the local excited states. More sophisticated models that include polarization effects (Refs. and) can also be employed for this purpose
    • Approximations such as the transition density cube (Ref.) can be employed to obtain couplings between the local excited states. More sophisticated models that include polarization effects (Refs. and) can also be employed for this purpose.
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    • Note that there are two common approximations for which the information on the system bath coupling is entirely described by the two-time bath correlation function, namely, linear response theory and second order perturbation theory in system bath coupling
    • Note that there are two common approximations for which the information on the system bath coupling is entirely described by the two-time bath correlation function, namely, linear response theory and second order perturbation theory in system bath coupling.
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    • asym(ω) shown in Fig. panel (a), corresponds to the spectral density in Ref. if one multiplies the Shim result by π · tanh(ωβh/2)/ tanh(νβh/2) to obtain J(ω) (here ν = ω/(2π)). We would like to point out that a different convention was employed in Ref.
    • asym(ω) shown in Fig. panel (a), corresponds to the spectral density in Ref. if one multiplies the Shim result by π · tanh(ωβh/2)/ tanh(νβh/2) to obtain J(ω) (here ν = ω/(2π)). We would like to point out that a different convention was employed in Ref..
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    • See supplementary material at E-JCPSA6-137-003247 for the plots for all sites of the FMO complex as well as the corresponding data files for J(ω) in the harmonic approximation
    • See supplementary material at http://dx.doi.org/10.1063/1.4769079 E-JCPSA6-137-003247 for the plots for all sites of the FMO complex as well as the corresponding data files for J(ω) in the harmonic approximation.


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