Decoherence and its role in electronically nonadiabatic dynamics

Y Shu, DG Truhlar - Journal of Chemical Theory and Computation, 2023 - ACS Publications
Decoherence is the tendency of a time-evolved reduced density matrix for a subsystem to
assume a form corresponding to a statistical ensemble of states rather than a coherent …

Manipulating nonadiabatic conical intersection dynamics by optical cavities

B Gu, S Mukamel - Chemical science, 2020 - pubs.rsc.org
Optical cavities hold great promise to manipulate and control the photochemistry of
molecules. We demonstrate how molecular photochemical processes can be manipulated …

Mapping electronic decoherence pathways in molecules

I Gustin, CW Kim, DW McCamant… - Proceedings of the …, 2023 - National Acad Sciences
Establishing the fundamental chemical principles that govern molecular electronic quantum
decoherence has remained an outstanding challenge. Fundamental questions such as how …

Electronic coherence and coherent dephasing in the optical control of electrons in graphene

C Heide, T Eckstein, T Boolakee, C Gerner… - Nano Letters, 2021 - ACS Publications
Electronic coherence is of utmost importance for the access and control of quantum-
mechanical solid-state properties. Using a purely electronic observable, the photocurrent …

Real-space and real-time propagation for correlated electron–nuclear dynamics based on exact factorization

D Han, JK Ha, SK Min - Journal of Chemical Theory and …, 2023 - ACS Publications
We present coupled equations of motion for correlated electron–nuclear dynamics for real-
space and real-time propagation with a proper electron–nuclear correlation (ENC) from the …

Manipulating two-photon-absorption of cavity polaritons by entangled light

B Gu, S Mukamel - The Journal of Physical Chemistry Letters, 2020 - ACS Publications
We demonstrate that two-photon excitations to bipolariton states created by placing several
molecules in an optical cavity can be manipulated by quantum light. Entangled photons can …

Coherent and incoherent contributions to molecular electron transport

L Mejía, U Kleinekathöfer, I Franco - The Journal of Chemical Physics, 2022 - pubs.aip.org
We numerically isolate the limits of validity of the Landauer approximation to describe
charge transport along molecular junctions in condensed phase environments. To do so, we …

Tuning and enhancing quantum coherence time scales in molecules via light-matter hybridization

W Hu, I Gustin, TD Krauss, I Franco - The Journal of Physical …, 2022 - ACS Publications
Protecting quantum coherences in matter from the detrimental effects introduced by its
environment is essential to employ molecules and materials in quantum technologies and …

[HTML][HTML] When can quantum decoherence be mimicked by classical noise?

B Gu, I Franco - The Journal of chemical physics, 2019 - pubs.aip.org
Quantum decoherence arises due to uncontrollable entanglement between a system and its
environment. However, the effects of decoherence are often thought of and modeled through …

Generalized theory for the timescale of molecular electronic decoherence in the condensed phase

B Gu, I Franco - The Journal of Physical Chemistry Letters, 2018 - ACS Publications
We introduce a general theory of electronic decoherence for molecules in the condensed
phase that captures contributions coming from pure dephasing effects, electronic transitions …