Direct Monte Carlo evaluation of real-time quantum correlation functions using single-step propagators

Kegerreis, Jeb S.; Makri, Nancy

doi:10.1016/j.cplett.2008.11.057

Cited by 2 publications

(1 citation statement)

References 49 publications

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“…Those methods are devoted to either pure quantum nuclear dynamics 2,3,4,5,6,7,8,9,10 or multilevel electronic systems coupled to a classical or semiclassical bath. 11,12,13,14,15 The ring polymer molecular dynamics method 8 has also been extended to simulate the dynamics of electronic degrees of freedom with an application to a solvated electron in supercritical helium. 16 Recently, Causo et al 14,15 have derived an adiabatic linearized path integral formula for quantum time correlation functions and they have applied their approach to the problem of electron transport in molten salt solutions.…”

Section: Introductionmentioning

confidence: 99%

Nuclear quantum effects in electronically adiabatic quantum time correlation functions: Application to the absorption spectrum of a hydrated electron

Túri

Hantal

Rossky

et al. 2009

The Journal of Chemical Physics

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A general formalism for introducing nuclear quantum effects in the expression of the quantum time correlation function of an operator in a multi-level electronic system is presented in the adiabatic limit. The final formula includes the nuclear quantum time correlation functions of the operator matrix elements, of the energy gap, and their cross terms.These quantities can be inferred and evaluated from their classical analogs obtained by mixed quantum-classical molecular dynamics simulations. The formalism is applied to the absorption spectrum of a hydrated electron, expressed in terms of the time correlation function of the dipole operator in the ground electronic state. We find that both static and dynamic nuclear quantum effects distinctly influence the shape of the absorption spectrum, especially its high-energy tail related to transitions to delocalized electron states. Their inclusion does improve significantly the agreement between theory and experiment for both the low and high frequency edges of the spectrum. It does not appear sufficient, however, to d

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Section: Introductionmentioning

confidence: 99%

Nuclear quantum effects in electronically adiabatic quantum time correlation functions: Application to the absorption spectrum of a hydrated electron

Túri

Hantal

Rossky

et al. 2009

The Journal of Chemical Physics

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Sensibility to Changes of Vibrational Modes of Excited Electron: Sum Frequency Signals Versus Difference Frequency Signals

An-Na¹,

Liang²

2011

Commun. Theor. Phys.

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In this paper, we investigate a two electronic level system with vibrational modes coupled to a Brownian oscillator bath. The difference frequency generation (DFG) signals and sum frequency generation (SFG) signals are calculated. It is shown that, for the same model, the SFG signals are more sensitive than the DFG signals to the changes of the vibrational modes of the electronic two-level system. Because the SFG conversion efficiency can be improved by using the time-delay method, the findings in this paper predict that the SFG spectrum may probe the changes of the microstructure more effectively.

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Direct Monte Carlo evaluation of real-time quantum correlation functions using single-step propagators

Cited by 2 publications

References 49 publications

Nuclear quantum effects in electronically adiabatic quantum time correlation functions: Application to the absorption spectrum of a hydrated electron

Nuclear quantum effects in electronically adiabatic quantum time correlation functions: Application to the absorption spectrum of a hydrated electron

Sensibility to Changes of Vibrational Modes of Excited Electron: Sum Frequency Signals Versus Difference Frequency Signals

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