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 …

Equation-of-Motion Methods for the Calculation of Femtosecond Time-Resolved 4-Wave-Mixing and N-Wave-Mixing Signals

MF Gelin, L Chen, W Domcke - Chemical Reviews, 2022‏ - ACS Publications
Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of
photophysical and photochemical processes. Since most systems of chemical interest are …

[HTML][HTML] A map** approach to surface hop**

JR Mannouch, JO Richardson - The Journal of Chemical Physics, 2023‏ - pubs.aip.org
We present a nonadiabatic classical-trajectory approach that offers the best of both worlds
between fewest-switches surface hop** (FSSH) and quasiclassical map** dynamics …

Nonadiabatic field with triangle window functions on quantum phase space

X He, X Cheng, B Wu, J Liu - The Journal of Physical Chemistry …, 2024‏ - ACS Publications
Recent progress on the constraint coordinate-momentum phase space (CPS) formulation of
finite-state quantum systems has revealed that the triangle window function approach is an …

Nonadiabatic field on quantum phase space: A century after Ehrenfest

B Wu, X He, J Liu - The Journal of Physical Chemistry Letters, 2024‏ - ACS Publications
Nonadiabatic transition dynamics lies at the core of many electron/hole transfer,
photoactivated, and vacuum field-coupled processes. About a century after Ehrenfest …

Unified formulation of phase space map** approaches for nonadiabatic quantum dynamics

J Liu, X He, B Wu - Accounts of chemical research, 2021‏ - ACS Publications
Conspectus Nonadiabatic dynamical processes are one of the most important quantum
mechanical phenomena in chemical, materials, biological, and environmental molecular …

[HTML][HTML] Generalized spin map** for quantum-classical dynamics

JE Runeson, JO Richardson - The Journal of chemical physics, 2020‏ - pubs.aip.org
We recently derived a spin-map** approach for treating the nonadiabatic dynamics of a
two-level system in a classical environment [JE Runeson and JO Richardson, J. Chem …

[HTML][HTML] Spin-map** approach for nonadiabatic molecular dynamics

JE Runeson, JO Richardson - The Journal of chemical physics, 2019‏ - pubs.aip.org
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular
systems with two coupled electronic states. Employing a quantum-mechanically exact …

Kink sum for long-memory small matrix path integral dynamics

N Makri - The Journal of Physical Chemistry B, 2024‏ - ACS Publications
The small matrix decomposition of the real-time path integral (SMatPI) allows for numerically
exact and efficient propagation of the reduced density matrix (RDM) for system-bath …

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 …