Iterative linearized approach to nonadiabatic dynamics
Abstract
This paper presents a new approach to propagating the density matrix based on a time stepping procedure arising from a Trotter factorization and combining the forward and backward incremental propagators. The sums over intermediate states of the discrete quantum subsystem are implemented by a Monte Carlo surface hopping-like procedure, while the integrals over the continuous variables are performed using a linearization in the difference between the forward and backward paths of these variables leading to classical-like equations of motion with forces determined by the quantum subsystem states. The approach is tested on several models and numerical convergence is explored.
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Traditional perturbative treatments (Lindblad, Redfield, modified Redfield) do not well model structured environments and non-perturbative coupling.
“Both features are not well modeled by the traditional perturbative treatments that lead to master equations of Lindblad [139, 140], Redfield [141] or modified Redfield type [46, 142, 143] (see [60] for a review of master equations).”
From Vibrations, quanta and biology (2013) · cites this paper as [140]
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References 88 · Cited by 76
- Authors
- Dunkel, E. R., Bonella, S., & Coker, D. F.
- Affiliations
- Harvard University (US)
- Accademia Nazionale dei Lincei (IT)
- Boston University (US)
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2008-09-17
- Volume
- 129
- Issue
- 11
- Pages
- 114106-114106
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2038225137
- Cited by
- 76
- References
- 88
- Citations by year
- 2026: 2 · 2025: 2 · 2023: 3 · 2022: 2 · 2021: 4 · 2020: 3 · 2019: 6 · 2018: 9 · 2017: 4 · 2016: 3 · 2015: 5 · 2014: 4 · 2013: 6 · 2012: 11
- FWCI
- 2.32
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- The Journal of Chemical Physics (publishedVersion)
- PubMed (publishedVersion)
- IRIS Research product catalog (Sapienza University of Rome) (submittedVersion)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
- Physical Sciences › Mathematics › Numerical Analysis › Numerical methods for differential equations
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Keywords
- nonadiabatic dynamics, time integration, surface hopping, linearization, quantum subsystems, numerical convergence
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