Quantum initial condition sampling for linearized density matrix dynamics: Vibrational pure dephasing of iodine in krypton matrices

Ma, Zelin; Coker, David F.

doi:10.1063/1.2944270

Cited by 21 publications

(15 citation statements)

References 83 publications

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“…Although this is from a classical simulation, if centroid molecular dynamics [52][53][54][55] is used to calculate D, the correction due to nuclear quantum effects is expected to be small. [19,56] This is a result of the quartic bond term used to describe OH stretch in these models.…”

Section: Resultsmentioning

confidence: 99%

On the Transferability of Three Water Models Developed by Adaptive Force Matching

Wang

2014

Annual Reports in Computational Chemistry

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Water is perhaps the most simulated liquid. Recently three water models have been developed following the adaptive force matching (AFM) method that provides excellent predictions of water properties with only electronic structure information as a reference.Compared to many other electronic structure based force fields that rely on fairly sophisticated energy expressions, the AFM water models use point-charge based energy expressions that are

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Section: Resultsmentioning

confidence: 99%

On the Transferability of Three Water Models Developed by Adaptive Force Matching

Wang

2014

Annual Reports in Computational Chemistry

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“…͑2.5͒ breaks down for temperature below T b Ϸ 640 K while the LHA does so for temperature below T b Ϸ 733 K. Ma and Coker also showed a case that the FKA works somewhat better than the LHA. 63 ͔ It will be interesting to compare the LGA-FKA ͓particularly Eq. ͑A18͔͒ with the LGA-LHA in Sec.…”

Section: ͑A7͒mentioning

confidence: 99%

A simple model for the treatment of imaginary frequencies in chemical reaction rates and molecular liquids

Liu

Miller

2009

The Journal of Chemical Physics

111

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A simple model is presented for treating local imaginary frequencies that are important in the study of quantum effects in chemical reactions and various dynamical processes in molecular liquids. It significantly extends the range of accuracy of conventional local harmonic approximations (LHAs) used in the linearized semiclassical initial value representation/classical Wigner approximation for real time correlation functions. The key idea is realizing that a local Gaussian approximation (LGA) for the momentum distribution (from the Wigner function involving the Boltzmann operator) can be a good approximation even when a LHA for the potential energy surface fails. The model is applied here to two examples where imaginary frequencies play a significant role: the chemical reaction rate for a linear model of the H+H(2) reaction and an analogous asymmetric barrier--a case where the imaginary frequency of the barrier dominates the process--and for momentum autocorrelation functions in liquid para-hydrogen at two thermal state points (25 and 14 K under nearly zero external pressure). We also generalize the LGA model to the Feynman-Kleinert approximation.

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“…The approach we employ to perform these large scale dissipative open quantum system simulations is our recently developed approximate semi-classical approach that linearizes the density matrix evolution in the difference between forward and backward paths of the environmental degrees of freedom (DOF) 31,32 while keeping interference effects between forward and backward paths of the system DOF. 33 This new approach is known as the partial linearized density matrix (PLDM) dynamics scheme 34 and it is a highly efficient variant of our earlier iterative linearized density matrix (ILDM) propagation method.…”

Section: Introductionmentioning

confidence: 99%

Influence of environment induced correlated fluctuations in electronic coupling on coherent excitation energy transfer dynamics in model photosynthetic systems

Huo

Coker

2012

The Journal of Chemical Physics

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Two-dimensional photon-echo experiments indicate that excitation energy transfer between chromophores near the reaction center of the photosynthetic purple bacterium Rhodobacter sphaeroides occurs coherently with decoherence times of hundreds of femtoseconds, comparable to the energy transfer time scale in these systems. The original explanation of this observation suggested that correlated fluctuations in chromophore excitation energies, driven by large scale protein motions could result in long lived coherent energy transfer dynamics. However, no significant site energy correlation has been found in recent molecular dynamics simulations of several model light harvesting systems. Instead, there is evidence of correlated fluctuations in site energy-electronic coupling and electronic coupling-electronic coupling. The roles of these different types of correlations in excitation energy transfer dynamics are not yet thoroughly understood, though the effects of site energy correlations have been well studied. In this paper, we introduce several general models that can realistically describe the effects of various types of correlated fluctuations in chromophore properties and systematically study the behavior of these models using general methods for treating dissipative quantum dynamics in complex multi-chromophore systems. The effects of correlation between site energy and inter-site electronic couplings are explored in a two state model of excitation energy transfer between the accessory bacteriochlorophyll and bacteriopheophytin in a reaction center system and we find that these types of correlated fluctuations can enhance or suppress coherence and transfer rate simultaneously. In contrast, models for correlated fluctuations in chromophore excitation energies show enhanced coherent dynamics but necessarily show decrease in excitation energy transfer rate accompanying such coherence enhancement. Finally, for a three state model of the Fenna-Matthews-Olsen light harvesting complex, we explore the influence of including correlations in inter-chromophore couplings between different chromophore dimers that share a common chromophore. We find that the relative sign of the different correlations can have profound influence on decoherence time and energy transfer rate and can provide sensitive control of relaxation in these complex quantum dynamical open systems.

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Quantum initial condition sampling for linearized density matrix dynamics: Vibrational pure dephasing of iodine in krypton matrices

Cited by 21 publications

References 83 publications

On the Transferability of Three Water Models Developed by Adaptive Force Matching

On the Transferability of Three Water Models Developed by Adaptive Force Matching

A simple model for the treatment of imaginary frequencies in chemical reaction rates and molecular liquids

Influence of environment induced correlated fluctuations in electronic coupling on coherent excitation energy transfer dynamics in model photosynthetic systems

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