Semiclassical path integral dynamics: Photosynthetic energy transfer with realistic environment interactions
This article reviews recent progress in the theoretical modeling of excitation energy transfer
(EET) processes in natural light harvesting complexes. The iterative partial linearized …
(EET) processes in natural light harvesting complexes. The iterative partial linearized …
Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives
We concisely review the main methodological approaches to model nonadiabatic dynamics
in isotropic solutions and their applications. Three general classes of models are identified …
in isotropic solutions and their applications. Three general classes of models are identified …
[HTML][HTML] On the advantages of exploiting memory in Markov state models for biomolecular dynamics
Biomolecular dynamics play an important role in numerous biological processes. Markov
State Models (MSMs) provide a powerful approach to study these dynamic processes by …
State Models (MSMs) provide a powerful approach to study these dynamic processes by …
[HTML][HTML] Spin-mapping approach for nonadiabatic molecular dynamics
JE Runeson, JO Richardson - The Journal of chemical physics, 2019 - pubs.aip.org
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular
systems with two coupled electronic states. Employing a quantum-mechanically exact …
systems with two coupled electronic states. Employing a quantum-mechanically exact …
Benchmarking quasiclassical mapping Hamiltonian methods for simulating electronically nonadiabatic molecular dynamics
Quasi-classical mapping Hamiltonian methods have recently emerged as a promising
approach for simulating electronically nonadiabatic molecular dynamics. The classical-like …
approach for simulating electronically nonadiabatic molecular dynamics. The classical-like …
Tensor-train thermo-field memory kernels for generalized quantum master equations
The generalized quantum master equation (GQME) approach provides a rigorous
framework for deriving the exact equation of motion for any subset of electronic reduced …
framework for deriving the exact equation of motion for any subset of electronic reduced …
[HTML][HTML] On the identity of the identity operator in nonadiabatic linearized semiclassical dynamics
Simulating the nonadiabatic dynamics of condensed-phase systems continues to pose a
significant challenge for quantum dynamics methods. Approaches based on sampling …
significant challenge for quantum dynamics methods. Approaches based on sampling …
A new perspective for nonadiabatic dynamics with phase space mapping models
Based on the recently developed unified theoretical framework [J. Liu, J. Chem. Phys. 145
(20), 204105 (2016)], we propose a new perspective for studying nonadiabatic dynamics …
(20), 204105 (2016)], we propose a new perspective for studying nonadiabatic dynamics …
A road map to various pathways for calculating the memory kernel of the generalized quantum master equation
E Mulvihill, E Geva - The Journal of Physical Chemistry B, 2021 - ACS Publications
The generalized quantum master equation (GQME) provides a powerful framework for
simulating electronic energy, charge, and coherence transfer dynamics in molecular …
simulating electronic energy, charge, and coherence transfer dynamics in molecular …
[HTML][HTML] Simulating energy transfer dynamics in the Fenna–Matthews–Olson complex via the modified generalized quantum master equation
The generalized quantum master equation (GQME) provides a general and formally exact
framework for simulating the reduced dynamics of open quantum systems. The recently …
framework for simulating the reduced dynamics of open quantum systems. The recently …