ArticleThe Journal of chemical physics2012
Juxtaposing density matrix and classical path-based wave packet dynamics.
Article in The Journal of chemical physics, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Application of the Time-Domain Multichromophoric Fluorescence Resonant Energy Transfer Method in the NISE Programme.Journal of chemical theory and computation · 2025Article
- Protein Effects on the Excitation Energies and Exciton Dynamics of the CP24 Antenna Complex.The journal of physical chemistry. B · 2024Article
- Recent progress in atomistic modeling of light-harvesting complexes: a mini review.Photosynthesis research · 2023Review
- Simple Quantum Dynamics with Thermalization.The journal of physical chemistry. A · 2018Article
- Theoretical characterization of excitation energy transfer in chlorosome light-harvesting antennae from green sulfur bacteria.Photosynthesis research · 2014Article
- The FMO complex in a glycerol-water mixture.The journal of physical chemistry. B · 2013Article
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
In many physical, chemical, and biological systems energy and charge transfer processes are of utmost importance. To determine the influence of the environment on these transport processes, equilibrium molecular dynamics simulations become more and more popular. From these simulations, one usually determines the thermal fluctuations of certain energy gaps, which are then either used to perform ensemble-averaged wave packet simulations, also called Ehrenfest dynamics, or to employ a density matrix approach via spectral densities. These two approaches are analyzed through energy gap fluctuations that are generated to correspond to a predetermined spectral density. Subsequently, density matrix and wave packet simulations are compared through population dynamics and absorption spectra for different parameter regimes. Furthermore, a previously proposed approach to enforce the correct long-time behavior in the wave packet simulations is probed and an improvement is proposed.
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Registered trials
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