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 …
New phase space formulations and quantum dynamics approaches
We report recent progress on the phase space formulation of quantum mechanics with
coordinate‐momentum variables, focusing more on new theory of (weighted) constraint …
coordinate‐momentum variables, focusing more on new theory of (weighted) constraint …
Quantum-classical Liouville dynamics in the mapping basis
The quantum-classical Liouville equation describes the dynamics of a quantum subsystem
coupled to a classical environment. It has been simulated using various methods, notably …
coupled to a classical environment. It has been simulated using various methods, notably …
Influence of site-dependent pigment–protein interactions on excitation energy transfer in photosynthetic light harvesting
E Rivera, D Montemayor, M Masia… - The Journal of Physical …, 2013 - ACS Publications
A site-dependent spectral density system–bath model of the Fenna–Matthews–Olsen (FMO)
pigment–protein complex is developed using results from ground-state molecular …
pigment–protein complex is developed using results from ground-state molecular …
Consistent schemes for non-adiabatic dynamics derived from partial linearized density matrix propagation
Powerful approximate methods for propagating the density matrix of complex systems that
are conveniently described in terms of electronic subsystem states and nuclear degrees of …
are conveniently described in terms of electronic subsystem states and nuclear degrees of …
On-the-fly ab initio semiclassical calculation of glycine vibrational spectrum
We present an on-the-fly ab initio semiclassical study of vibrational energy levels of glycine,
calculated by Fourier transform of the wavepacket correlation function. It is based on a …
calculated by Fourier transform of the wavepacket correlation function. It is based on a …
Computational methodologies and physical insights into electronic energy transfer in photosynthetic light-harvesting complexes
We examine computational techniques and methodologies currently in use to explore
electronic excitation energy transfer in the context of light-harvesting complexes in …
electronic excitation energy transfer in the context of light-harvesting complexes in …
A semiclassical framework for mixed quantum classical dynamics
Semiclassical (SC) approximations for quantum dynamic simulations in complex chemical
systems range from rigorously accurate methods that are computationally expensive to …
systems range from rigorously accurate methods that are computationally expensive to …
Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics
A multiple coherent states implementation of the semiclassical approximation is introduced
and employed to obtain the power spectra with a few classical trajectories. The method is …
and employed to obtain the power spectra with a few classical trajectories. The method is …
Recent advances in the linearized semiclassical initial value representation/classical W igner model for the thermal correlation function
J Liu - International Journal of Quantum Chemistry, 2015 - Wiley Online Library
This article focuses on most recent advances in the linearized semiclassical initial value
representation (LSC‐IVR)/classical Wigner model that includes quantum effects with …
representation (LSC‐IVR)/classical Wigner model that includes quantum effects with …