Quantum dynamics in open quantum-classical systems

R Kapral - Journal of Physics: Condensed Matter, 2015 - iopscience.iop.org
Often quantum systems are not isolated and interactions with their environments must be
taken into account. In such open quantum systems these environmental interactions can …

Quantum-classical nonadiabatic dynamics: Coupled-vs independent-trajectory methods

F Agostini, SK Min, A Abedi… - Journal of chemical theory …, 2016 - ACS Publications
Trajectory-based mixed quantum-classical approaches to coupled electron–nuclear
dynamics suffer from well-studied problems such as the lack of (or incorrect account for) …

Classical description of nonadiabatic quantum dynamics

G Stock, M Thoss - Advances in chemical physics, 2005 - Wiley Online Library
II. Molecular Systems A. Model Hamiltonian B. Observables of Interest C. Model Systems 1.
Model I: S2→ S1 Internal Conversion in Pyrazine 2. Model II: eC→ eB→ eX Internal …

The phase space CCS approach to quantum and semiclassical molecular dynamics for high-dimensional systems

DV Shalashilin, MS Child - Chemical physics, 2004 - Elsevier
The paper reviews the new coupled coherent states (CCS) technique for solution of the time-
dependent Schrödinger equation in phase space, as a method for simulating the quantum …

The exact forces on classical nuclei in non-adiabatic charge transfer

F Agostini, A Abedi, Y Suzuki, SK Min… - The Journal of …, 2015 - pubs.aip.org
The decomposition of electronic and nuclear motion presented in Abedi et al.[Phys. Rev.
Lett. 105, 123002 (2010)] yields a time-dependent potential that drives the nuclear motion …

Mapping quantum-classical Liouville equation: Projectors and trajectories

A Kelly, R Van Zon, J Schofield, R Kapral - The Journal of chemical …, 2012 - pubs.aip.org
The evolution of a mixed quantum-classical system is expressed in the mapping formalism
where discrete quantum states are mapped onto oscillator states, resulting in a phase space …

LAND-map, a linearized approach to nonadiabatic dynamics using the mapping formalism

S Bonella, DF Coker - The Journal of chemical physics, 2005 - pubs.aip.org
We present a new approach for calculating quantum time correlation functions for systems
whose dynamics exhibits relevant nonadiabatic effects. The method involves partial …

[HTML][HTML] An assessment of mean-field mixed semiclassical approaches: Equilibrium populations and algorithm stability

N Bellonzi, A Jain, JE Subotnik - The Journal of chemical physics, 2016 - pubs.aip.org
We study several recent mean-field semiclassical dynamics methods, focusing on the ability
to recover detailed balance for long time (equilibrium) populations. We focus especially on …

Quasiclassical modeling of cavity quantum electrodynamics

TE Li, HT Chen, A Nitzan, JE Subotnik - Physical Review A, 2020 - APS
We model a collection of N two-level systems (TLSs) coupled to a multimode cavity via
Meyer-Miller-Stock-Thoss (MMST) dynamics, sampling both electronic and photonic zero …

Nonradiative electronic relaxation rate constants from approximations based on linearizing the path-integral Forward− Backward action

Q Shi, E Geva - The Journal of Physical Chemistry A, 2004 - ACS Publications
We consider two different semiclassical approximations for nonadiabatic quantum-
mechanical correlation functions of the form Tr [Â ei Ĥ et/ℏ B̂ ei Ĥ gt/ℏ], where Ĥ g≠ Ĥ e …