ArticleThe Journal of chemical physics2017
Coarse-grained representation of the quasi adiabatic propagator path integral for the treatment of non-Markovian long-time bath memory.
Article in The Journal of chemical physics, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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8 citing papers in PubMed.
- Scalable Distributed Memory Implementation of the Quasi-Adiabatic Propagator Path Integral.Journal of chemical theory and computation · 2026Article
- Excited State Branching Processes in a Ru(II)-Based Donor-Acceptor-Donor System.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Tailored Charge Transfer Kinetics in Precursors for Organic Radical Batteries: A Joint Synthetic-Theoretical Approach.ChemSusChem · 2023Article
- Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics.Nature communications · 2022Article
- Artificial Photosynthesis: Is Computation Ready for the Challenge Ahead?Nanomaterials (Basel, Switzerland) · 2021Review
- Regulatory Impact of the C-Terminal Tail on Charge Transfer Pathways inMolecules (Basel, Switzerland) · 2020Article
- Ultrafast Spectroscopy of Photoactive Molecular Systems from First Principles: Where We Stand Today and Where We Are Going.Journal of the American Chemical Society · 2020Article
- Simple Quantum Dynamics with Thermalization.The journal of physical chemistry. A · 2018Article
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2 authors.
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Abstract
The description of non-Markovian effects imposed by low frequency bath modes poses a persistent challenge for path integral based approaches like the iterative quasi-adiabatic propagator path integral (iQUAPI) method. We present a novel approximate method, termed mask assisted coarse graining of influence coefficients (MACGIC)-iQUAPI, that offers appealing computational savings due to substantial reduction of considered path segments for propagation. The method relies on an efficient path segment merging procedure via an intermediate coarse grained representation of Feynman-Vernon influence coefficients that exploits physical properties of system decoherence. The MACGIC-iQUAPI method allows us to access the regime of biological significant long-time bath memory on the order of hundred propagation time steps while retaining convergence to iQUAPI results. Numerical performance is demonstrated for a set of benchmark problems that cover bath assisted long range electron transfer, the transition from coherent to incoherent dynamics in a prototypical molecular dimer and excitation energy transfer in a 24-state model of the Fenna-Matthews-Olson trimer complex where in all cases excellent agreement with numerically exact reference data is obtained.
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