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 …
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 …
▪ Abstract Quantum dissipation involves both energy relaxation and decoherence, leading toward quantum thermal equilibrium. There are several theoretical prescriptions of quantum …
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 …
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 …
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 …
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 …
We examine the short-time accuracy of a class of approximate quantum dynamical techniques that includes the centroid molecular dynamics (CMD) and ring polymer …
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 …