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 …

Path-integral approximations to quantum dynamics

SC Althorpe - The European Physical Journal B, 2021 - Springer
Imaginary-time path-integral or 'ring-polymer'methods have been used to simulate quantum
(Boltzmann) statistical properties since the 1980s. This article reviews the more recent …

Non-adiabatic Matsubara dynamics and non-adiabatic ring-polymer molecular dynamics

SN Chowdhury, P Huo - The Journal of Chemical Physics, 2021 - pubs.aip.org
We present the non-adiabatic Matsubara dynamics, a general framework for computing the
time-correlation function (TCF) of electronically non-adiabatic systems. This new formalism …

Non-adiabatic ring polymer molecular dynamics in the phase space of the SU (N) Lie group

D Bossion, SN Chowdhury, P Huo - The Journal of Chemical Physics, 2023 - pubs.aip.org
We derive the non-adiabatic ring polymer molecular dynamics (RPMD) approach in the
phase space of the SU (N) Lie Group. This method, which we refer to as the spin map** …

Matsubara dynamics approximation for generalized multi-time correlation functions

PE Videla, VS Batista - The Journal of Chemical Physics, 2023 - pubs.aip.org
We introduce a semi-classical approximation for calculating generalized multi-time
correlation functions based on Matsubara dynamics, a classical dynamics approach that …

Quasicentroid molecular dynamics

G Trenins - 2020 - repository.cam.ac.uk
We develop a theory for approximating quantum time-correlation functions using the
classical dynamics of coordinates subject to thermally averaged Feynman path fluctuations …

Path-integral studies of quantum statistical effects in vibrational spectroscopy

RL Benson - 2021 - repository.cam.ac.uk
Path-integral studies of quantum statistical effects in vibrational spectroscopy Page 1 Path-integral
studies of quantum statistical effects in vibrational spectroscopy Raz Lior Benson Sidney …

An Analysis of Three Path-Integral Based Approximations to Quantum Dynamics

S Popat - 2021 - repository.cam.ac.uk
Simulating the motion of atoms and molecules is a challenging problem, especially when
the dynamics of the atomic nuclei need to be treated quantum mechanically. In this thesis we …