Progress in the theory of mixed quantum-classical dynamics
R Kapral - Annu. Rev. Phys. Chem., 2006 - annualreviews.org
▪ Abstract Quantum-classical Liouville dynamics can be used to study the properties of open
quantum systems that are coupled to bath or environmental degrees of freedom whose …
quantum systems that are coupled to bath or environmental degrees of freedom whose …
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 …
taken into account. In such open quantum systems these environmental interactions can …
The semiclassical initial value representation: A potentially practical way for adding quantum effects to classical molecular dynamics simulations
WH Miller - The Journal of Physical Chemistry A, 2001 - ACS Publications
The semiclassical (SC) initial value representation (IVR) provides a potentially practical way
for adding quantum mechanical effects to classical molecular dynamics (MD) simulations of …
for adding quantum mechanical effects to classical molecular dynamics (MD) simulations of …
An accurate and simple quantum model for liquid water
The path-integral molecular dynamics and centroid molecular dynamics methods have been
applied to investigate the behavior of liquid water at ambient conditions starting from a …
applied to investigate the behavior of liquid water at ambient conditions starting from a …
A new approach to calculating the memory kernel of the generalized quantum master equation for an arbitrary system–bath coupling
The Nakajima–Zwanzig generalized quantum master equation provides a general, and
formally exact, prescription for simulating the reduced dynamics of a quantum system …
formally exact, prescription for simulating the reduced dynamics of a quantum system …
Time-dependent quantum methods for large systems
N Makri - Annual review of physical chemistry, 1999 - annualreviews.org
▪ Abstract This review focuses on time-dependent methods suitable for simulating the
quantum dynamics of processes in large clusters and condensed-phase environments. A …
quantum dynamics of processes in large clusters and condensed-phase environments. A …
Quantum-classical Liouville dynamics in the map** 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 …
A road map to various pathways for calculating the memory kernel of the generalized quantum master equation
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 …
A relationship between semiclassical and centroid correlation functions
A general relationship is established between semiclassical and centroid-based methods for
calculating real-time quantum-mechanical correlation functions. It is first shown that the …
calculating real-time quantum-mechanical correlation functions. It is first shown that the …
Nonadiabatic dynamics in open quantum-classical systems: Forward-backward trajectory solution
A new approximate solution to the quantum-classical Liouville equation is derived starting
from the formal solution of this equation in forward-backward form. The time evolution of a …
from the formal solution of this equation in forward-backward form. The time evolution of a …