Coherence in Chemistry: Foundations and Frontiers

JD Schultz, JL Yuly, EA Arsenault, K Parker… - Chemical …, 2024 - ACS Publications
Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …

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 …

Practical evaluation of condensed phase quantum correlation functions: A Feynman–Kleinert variational linearized path integral method

JA Poulsen, G Nyman, PJ Rossky - The Journal of chemical physics, 2003 - pubs.aip.org
We report a new method for calculating the Wigner transform of the Boltzmann operator in
the canonical ensemble. The transform is accomplished by writing the Boltzmann operator in …

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 …

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 mechanics of dissipative systems

YJ Yan, RX Xu - Annu. Rev. Phys. Chem., 2005 - annualreviews.org
▪ Abstract Quantum dissipation involves both energy relaxation and decoherence, leading
toward quantum thermal equilibrium. There are several theoretical prescriptions of quantum …

Semiclassical initial value treatments of atoms and molecules

KG Kay - Annu. Rev. Phys. Chem., 2005 - annualreviews.org
▪ Abstract This review describes some developments in the theory and application of the
semiclassical initial representation for the treatment of the dynamical and static properties of …

Benchmarking quasiclassical map** Hamiltonian methods for simulating electronically nonadiabatic molecular dynamics

X Gao, MAC Saller, Y Liu, A Kelly… - Journal of Chemical …, 2020 - ACS Publications
Quasi-classical map** Hamiltonian methods have recently emerged as a promising
approach for simulating electronically nonadiabatic molecular dynamics. The classical-like …

Semiclassical description of molecular dynamics based on initial-value representation methods

M Thoss, H Wang - Annu. Rev. Phys. Chem., 2004 - annualreviews.org
▪ Abstract Recent progress in the development of semiclassical methods to describe
quantum effects in molecular dynamics is reviewed. Focusing on rigorous semiclassical …

A relationship between semiclassical and centroid correlation functions

Q Shi, E Geva - The Journal of chemical physics, 2003 - pubs.aip.org
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 …