Cover Image

Two-dimensional electronic spectra from trajectory-based dynamics: pure-state Ehrenfest, spin-mapping, and mean classical path approaches

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Lieberherr, Annina Z., Kelly, Joseph, Runeson, Johan E., Markland, Thomas E., Manolopoulos, David E.
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

A multi-state mapping approach to surface hopping
by: Runeson, Johan E., et al.
Published: (2023)

Exciton dynamics from the mapping approach to surface hopping: Comparison with Förster and Redfield theories
by: Runeson, Johan E., et al.
Published: (2023)

Nuclear quantum effects slow down the energy transfer in biological light-harvesting complexes
by: Runeson, Johan E., et al.
Published: (2025)

Quantum entanglement from classical trajectories
by: Runeson, Johan E., et al.
Published: (2021)

Charge transport in organic semiconductors from the mapping approach to surface hopping
by: Runeson, Johan E., et al.
Published: (2024)

On decoherence in surface hopping: the nonadiabaticity threshold
by: Runeson, Johan E.
Published: (2025)

Optimal transport distances to characterise electronic excitations
by: Lieberherr, Annina Z., et al.
Published: (2023)

Path Integral Methods in Atomistic Modelling: An Introduction
by: Ceriotti, Michele, et al.
Published: (2026)

Two-dimensional electronic spectroscopy in the condensed phase using equivariant transformer accelerated molecular dynamics simulations
by: Kelly, Joseph, et al.
Published: (2025)

Vibrational Entanglement through the Lens of Quantum Information Measures
by: Glaser, Nina, et al.
Published: (2024)

A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes
by: Georges, Timothy N., et al.
Published: (2025)

Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning
by: Hu, Frank, et al.
Published: (2024)

Accuracy and Efficiency Benchmarks of Pretrained Machine Learning Potentials for Molecular Simulations
by: Eastman, Peter, et al.
Published: (2026)

Thawed Gaussian Ehrenfest dynamics at conical intersections: When can a single mean-field trajectory capture internal conversion?
by: Scheidegger, Alan, et al.
Published: (2025)

WaveMixings.jl: a Julia package for performing on-the-fly time-resolved nonlinear electronic spectra from quasi-classical trajectories
by: Vasquez, Luis, et al.
Published: (2025)

Unraveling Exciton Trap Dynamics and Nonradiative Loss Pathways in Quantum Dots via Atomistic Simulations
by: Hou, Bokang, et al.
Published: (2025)

Using a multistate Mapping Approach to Surface Hopping to predict the Ultrafast Electron Diffraction signal of gas-phase cyclobutanone
by: Hutton, Lewis, et al.
Published: (2024)

Ehrenfest Dynamics with Spontaneous Localization
by: Tomaz, Anderson A., et al.
Published: (2025)

Ehrenfest dynamics accelerated with SPEED
by: Scheidegger, Alan, et al.
Published: (2025)

Linear combinations of cluster mean-field states applied to spin systems
by: Papastathopoulos-Katsaros, Athanasios, et al.
Published: (2024)

How to correct Ehrenfest nonadiabatic dynamics in open quantum systems: Ehrenfest plus random force (E$+$$σ$) dynamics
by: Chen, Jingqi, et al.
Published: (2024)

Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning
by: Eastman, Peter, et al.
Published: (2024)

Lagrangian Formulation of Nuclear-Electronic Orbital Ehrenfest Dynamics with Real-time TDDFT for Extended Periodic Systems
by: Xu, Jianhang, et al.
Published: (2024)

Signatures of s-wave scattering in bound electronic states
by: Moorby, Robin E., et al.
Published: (2024)

Hierarchical Equations of Motion Solved with the Multiconfigurational Ehrenfest Ansatz
by: Shi, Zhecun, et al.
Published: (2025)

A quantum chemistry approach to linear vibro-polaritonic IR spectra with perturbative electron-photon correlation
by: Fischer, Eric W., et al.
Published: (2024)

Pushing the limits of one-dimensional NMR spectroscopy for automated structure elucidation using artificial intelligence
by: Hu, Frank, et al.
Published: (2025)

A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: A new picture of surface hopping and electronic inertial effects
by: Bian, Xuezhi, et al.
Published: (2024)

On the electronic path integral normal modes of the Meyer-Miller-Stock-Thoss representation of nonadiabatic dynamics
by: Cook, Lauren E., et al.
Published: (2025)

The role of electronic excited states in the spin-lattice relaxation of spin-1/2 molecules
by: Mariano, Lorenzo A., et al.
Published: (2024)

Two-dimensional IR-Raman spectroscopy of vibrational polaritons: Role of dipole surfaces
by: Ji, Xinwei, et al.
Published: (2026)

Electronic decoherence along a single nuclear trajectory
by: Tu, Matisse Wei-Yuan, et al.
Published: (2025)

Including photoexcitation explicitly in trajectory-based nonadiabatic dynamics at no cost
by: Janoš, Jiří, et al.
Published: (2024)

Two-electron two-nucleus effective Hamiltonian and the spin diffusion barrier
by: von Witte, Gevin, et al.
Published: (2024)

Analysis of intramolecular modes of liquid water in two-dimensional spectroscopy: a classical hierarchical equations of motion approach
by: Hoshino, Ryotaro, et al.
Published: (2025)

Computing linear optical spectra in the presence of nonadiabatic effects on Graphics Processing Units using molecular dynamics and tensor-network approaches
by: Lambertson, Evan, et al.
Published: (2024)

Focused Sampling for Low-Cost and Accurate Ehrenfest Modeling of Cavity Quantum Electrodynamics
by: Hsieh, Ming-Hsiu, et al.
Published: (2025)

η-ensemble path integral Monte Carlo approach to the free energy of the warm dense electron gas and the uniform electron liquid
by: Dornheim, Tobias, et al.
Published: (2024)

Nonadiabatic rare events from transition-path sampling of MASH trajectories
by: Ghamari, Danial, et al.
Published: (2026)

Benchmarking mixed quantum-classical dynamics for collective electronic strong coupling
by: Kanakati, Arun Kumar, et al.
Published: (2026)