Cover Image

Computing linear optical spectra in the presence of nonadiabatic effects on Graphics Processing Units using molecular dynamics and tensor-network approaches

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Lambertson, Evan, Bashirova, Dayana, Hunter, Kye E., Hansen, Benhardt, Zuehlsdorff, Tim J.
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Environmentally driven symmetry-breaking quenches dual fluorescence in proflavine
by: Hunter, Kye E., et al.
Published: (2024)

Symmetry breaking fluctuations split the porphyrin Q bands
by: Wiethorn, Zachary R., et al.
Published: (2024)

Best practices for nonadiabatic molecular dynamics simulations
by: Prlj, Antonio, et al.
Published: (2025)

Time-reversible implementation of MASH for efficient nonadiabatic molecular dynamics
by: Geuther, J. Amira, et al.
Published: (2024)

Accelerating CCSD(T) on Graphical Processing Units (GPUs)
by: Fajen, O. Jonathan, et al.
Published: (2025)

Manipulating nonadiabatic dynamics by plasmonic nanocavity
by: Wang, Yu, et al.
Published: (2025)

Coupled cluster theory for nonadiabatic dynamics: nuclear gradients and nonadiabatic couplings in similarity constrained coupled cluster theory
by: Kjønstad, Eirik F., et al.
Published: (2024)

Automated selection of nuclear coordinates for reduced dimensionality nonadiabatic dynamics
by: Delmas, Vincent, et al.
Published: (2025)

Impact of dipole self-energy on cavity-induced nonadiabatic dynamics
by: Fábri, Csaba, et al.
Published: (2024)

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

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

Ultrafast nonadiabatic dynamics of tetraphenylsubstituted nitrogen-based heterocycles
by: Hernández-Rodríguez, Javier, et al.
Published: (2026)

Towards a correct description of initial electronic coherence in nonadiabatic dynamics simulations
by: Mannouch, Jonathan R., et al.
Published: (2024)

Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection?
by: Choi, Seonghoon, et al.
Published: (2020)

Multi-set variational quantum dynamics algorithm for simulating nonadiabatic dynamics on quantum computers
by: Li, Jingjing, et al.
Published: (2025)

Koopmon trajectories in nonadiabatic quantum-classical dynamics
by: Bauer, Werner, et al.
Published: (2023)

Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions
by: Atalar, Kemal, et al.
Published: (2024)

Exponential convergence of the local diabatic representation for nonadiabatic models
by: Sha, Mo, et al.
Published: (2025)

PySEQM 2.0: Accelerated Semiempirical Excited State Calculations on Graphical Processing Units
by: Athavale, Vishikh, et al.
Published: (2025)

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

Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials
by: Tiefenbacher, Maximilian X., et al.
Published: (2025)

Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation
by: Choi, Seonghoon, et al.
Published: (2019)

Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation
by: Roulet, Julien, et al.
Published: (2019)

Integrals for relativistic nonadiabatic energies of H$_2$ in exponential basis
by: Pachucki, Krzysztof, et al.
Published: (2024)

Hidden nonlinear optical susceptibilities in linear polaritonic spectra
by: Koner, Arghadip, et al.
Published: (2024)

Benchmarking vibrational spectra: 5000 accurate eigenstates of acetonitrile using tree tensor network states
by: Larsson, Henrik R.
Published: (2025)

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)

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

Hidden optical nonlinearities in linear spectra of quantum emitter arrays
by: Raghavan-Chitra, Sricharan, et al.
Published: (2026)

Semiclassical Dynamics in Wigner Phase Space II : nonadiabatic Hybrid Wigner Dynamics
by: Malpathak, Shreyas, et al.
Published: (2024)

Robust approximation of tensor networks: application to grid-free tensor factorization of the Coulomb interaction
by: Pierce, Karl, et al.
Published: (2020)

Numerically exact quantum dynamics with tensor networks: Predicting the decoherence of interacting spin systems
by: Li, Tianchu, et al.
Published: (2025)

Two-dimensional electronic spectra from trajectory-based dynamics: pure-state Ehrenfest, spin-mapping, and mean classical path approaches
by: Lieberherr, Annina Z., et al.
Published: (2025)

Vib2Conf: AI-driven discrimination of molecular conformations from vibrational spectra
by: Lu, Xin-Yu, et al.
Published: (2026)

Accelerating molecular vibrational spectra simulations with a physically informed deep learning model
by: Chen, Yuzhuo, et al.
Published: (2024)

Effective Core Potentials for calculations of continuum spectra of molecules using the molecular R-matrix method
by: Masin, Zdenek, et al.
Published: (2025)

MADWAVE3: a quantum time dependent wave packet code for nonadiabatic state-to-state reaction dynamics of triatomic systems
by: Roncero, Octavio, et al.
Published: (2024)

DIALECT, a software package for exciton spectra and dynamics in large molecular assemblies from weak to strong light-matter coupling regimes
by: Einsele, Richard, et al.
Published: (2025)

Vib2Mol: from vibrational spectra to molecular structures-a unified deep learning framework
by: Lu, Xinyu, et al.
Published: (2025)