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 …

Quantum dynamics of exciton transport and dissociation in multichromophoric systems

W Popp, D Brey, R Binder… - Annual review of physical …, 2021 - annualreviews.org
Due to the subtle interplay of site-to-site electronic couplings, exciton delocalization,
nonadiabatic effects, and vibronic couplings, quantum dynamical studies are needed to …

The hierarchy of Davydov's Ansätze: From guesswork to numerically “exact” many-body wave functions

Y Zhao - The Journal of Chemical Physics, 2023 - pubs.aip.org
This Perspective presents an overview of the development of the hierarchy of Davydov's
Ansätze and a few of their applications in many-body problems in computational chemical …

Eigenstate thermalization and quantum chaos in the Holstein polaron model

D Jansen, J Stolpp, L Vidmar, F Heidrich-Meisner - Physical Review B, 2019 - APS
The eigenstate thermalization hypothesis (ETH) is a successful theory that provides
sufficient criteria for ergodicity in quantum many-body systems. Most studies were carried …

Dynamics of disordered tavis–cummings and holstein–tavis–cummings models

K Sun, C Dou, MF Gelin, Y Zhao - The Journal of Chemical Physics, 2022 - pubs.aip.org
By employing the time-dependent variational principle and the versatile multi-D 2 Davydov
trial states, in combination with the Green's function method, we study the dynamics of the …

The hierarchy of Davydov's Ansätze and its applications

Y Zhao, K Sun, L Chen, M Gelin - Wiley Interdisciplinary …, 2022 - Wiley Online Library
This review provides a bird's eye view over the development of the hierarchy of Davydov's
Ansätze and its applications in a variety of problems in computational physical chemistry …

Density matrix dynamics in twin-formulation: An efficient methodology based on tensor-train representation of reduced equations of motion

R Borrelli - The Journal of Chemical Physics, 2019 - pubs.aip.org
The twin-formulation of quantum statistical mechanics is employed to describe a new
methodology for the solution of the equations of motion of the reduced density matrix in their …

Coherent Transient Localization Mechanism of Interchain Exciton Transport in Regioregular P3HT: A Quantum-Dynamical Study

D Brey, I Burghardt - The Journal of Physical Chemistry Letters, 2024 - ACS Publications
Transient localization has been proposed as a transport mechanism in organic materials, for
both charge carriers and excitons. Here, we characterize a quantum coherent transient …

Formally exact simulations of mesoscale exciton diffusion in a light-harvesting 2 antenna nanoarray

L Varvelo, JK Lynd, B Citty, O Kühn… - The Journal of …, 2023 - ACS Publications
The photosynthetic apparatus of plants and bacteria combine atomically precise pigment–
protein complexes with dynamic membrane architectures to control energy transfer on the …

[HTML][HTML] Simulating optical linear absorption for mesoscale molecular aggregates: An adaptive hierarchy of pure states approach

T Gera, L Chen, A Eisfeld, JR Reimers… - The Journal of …, 2023 - pubs.aip.org
In this paper, we present dyadic adaptive HOPS (DadHOPS), a new method for calculating
linear absorption spectra for large molecular aggregates. This method combines the …