Theoretical challenges in polaritonic chemistry

J Fregoni, FJ Garcia-Vidal, J Feist - ACS photonics, 2022 - ACS Publications
Polaritonic chemistry exploits strong light–matter coupling between molecules and confined
electromagnetic field modes to enable new chemical reactivities. In systems displaying this …

Ab initio nonadiabatic quantum molecular dynamics

BFE Curchod, TJ Martínez - Chemical reviews, 2018 - ACS Publications
The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

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 …

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 …

Perspective: Theory of quantum transport in molecular junctions

M Thoss, F Evers - The Journal of chemical physics, 2018 - pubs.aip.org
Molecular junctions, where single molecules are bound to metal or semiconductor
electrodes, represent a unique architecture to investigate molecules in a distinct …

Effective-Hamiltonian theory of open quantum systems at strong coupling

N Anto-Sztrikacs, A Nazir, D Segal - PRX Quantum, 2023 - APS
We present the reaction-coordinate polaron-transform (RCPT) framework for generating
effective-Hamiltonian models to treat nonequilibrium open quantum systems at strong …

Few-body Bose gases in low dimensions—A laboratory for quantum dynamics

SI Mistakidis, AG Volosniev, RE Barfknecht, T Fogarty… - Physics Reports, 2023 - Elsevier
Cold atomic gases have become a paradigmatic system for exploring fundamental physics,
which at the same time allows for applications in quantum technologies. The accelerating …

Colloquium: Multiconfigurational time-dependent Hartree approaches for indistinguishable particles

AUJ Lode, C Lévêque, LB Madsen, AI Streltsov… - Reviews of Modern …, 2020 - APS
In this Colloquium, the wave-function-based multiconfigurational time-dependent Hartree
approaches to the dynamics of indistinguishable particles (MCTDH-F for fermions and …

Tensor network simulation of multi-environmental open quantum dynamics via machine learning and entanglement renormalisation

FAYN Schröder, DHP Turban, AJ Musser… - Nature …, 2019 - nature.com
The simulation of open quantum dynamics is a critical tool for understanding how the non-
classical properties of matter might be functionalised in future devices. However, unlocking …

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 …