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 …

Theory and simulation of the ultrafast double-bond isomerization of biological chromophores

S Gozem, HL Luk, I Schapiro, M Olivucci - Chemical reviews, 2017‏ - ACS Publications
Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …

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 …

Time‐dependent density matrix renormalization group method for quantum dynamics in complex systems

J Ren, W Li, T Jiang, Y Wang… - Wiley Interdisciplinary …, 2022‏ - Wiley Online Library
The simulations of spectroscopy and quantum dynamics are of vital importance to the
understanding of the electronic processes in complex systems, including the …

Finite temperature quantum dynamics of complex systems: Integrating thermo‐field theories and tensor‐train methods

R Borrelli, MF Gelin - Wiley Interdisciplinary Reviews …, 2021‏ - Wiley Online Library
This review provides the fundamental theoretical tools for the development of a complete
wave‐function formalism for the study of time‐evolution of chemico‐physical systems at finite …

High accuracy exponential decomposition of bath correlation functions for arbitrary and structured spectral densities: Emerging methodologies and new approaches

H Takahashi, S Rudge, C Kaspar, M Thoss… - The Journal of …, 2024‏ - pubs.aip.org
This study investigates the decomposition of bath correlation functions (BCFs) in terms of
complex exponential functions, with an eye on the realistic modeling of open quantum …

Efficient propagation of the hierarchical equations of motion using the Tucker and hierarchical Tucker tensors

Y Yan, M Xu, T Li, Q Shi - The Journal of Chemical Physics, 2021‏ - pubs.aip.org
We develop new methods to efficiently propagate the hierarchical equations of motion
(HEOM) by using the Tucker and hierarchical Tucker (HT) tensors to represent the reduced …

Large-scale quantum dynamics with matrix product states

A Baiardi, M Reiher - Journal of chemical theory and computation, 2019‏ - ACS Publications
Dynamical electronic-and vibrational-structure theories have received a growing interest in
the past few years due to their ability to simulate spectra recorded with ultrafast experimental …

Efficient propagation of the hierarchical equations of motion using the matrix product state method

Q Shi, Y Xu, Y Yan, M Xu - The Journal of Chemical Physics, 2018‏ - pubs.aip.org
We apply the matrix product state (MPS) method to propagate the hierarchical equations of
motion (HEOM). It is shown that the MPS approximation works well in different type of …

Quantum thermodynamics and open-systems modeling

R Kosloff - The Journal of chemical physics, 2019‏ - pubs.aip.org
A comprehensive approach to modeling open quantum systems consistent with
thermodynamics is presented. The theory of open quantum systems is employed to define …