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 …

PathSum: A C++ and Fortran suite of fully quantum mechanical real-time path integral methods for (multi-) system+ bath dynamics

S Kundu, N Makri - The Journal of Chemical Physics, 2023 - pubs.aip.org
This paper reports the release of PATHSUM, a new software suite of state-of-the-art path
integral methods for studying the dynamics of single or extended systems coupled to …

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 …

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 theory of vibrational energy relaxation in the condensed phase

Q Shi, E Geva - The Journal of Physical Chemistry A, 2003 - ACS Publications
This paper presents the first application of semiclassical methodology to the calculation of
vibrational energy relaxation (VER) rate constants in condensed phase systems. The VER …

A new approach to calculating the memory kernel of the generalized quantum master equation for an arbitrary system–bath coupling

Q Shi, E Geva - The Journal of chemical physics, 2003 - pubs.aip.org
The Nakajima–Zwanzig generalized quantum master equation provides a general, and
formally exact, prescription for simulating the reduced dynamics of a quantum system …

New phase space formulations and quantum dynamics approaches

X He, B Wu, Y Shang, B Li, X Cheng… - Wiley Interdisciplinary …, 2022 - Wiley Online Library
We report recent progress on the phase space formulation of quantum mechanics with
coordinate‐momentum variables, focusing more on new theory of (weighted) constraint …

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 …

On the short-time limit of ring polymer molecular dynamics

BJ Braams, DE Manolopoulos - The Journal of chemical physics, 2006 - pubs.aip.org
We examine the short-time accuracy of a class of approximate quantum dynamical
techniques that includes the centroid molecular dynamics (CMD) and ring polymer …

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 …