Nonadiabatic Quantum Dynamics of Hexatriene via the Extended Hubbard-Peierls Model and Time-Dependent DMRG

Abstract

Propagating the electronic and nuclear degrees of freedom of a molecule simultaneously is a challenging task, because the number of vibronic states grows exponentially with system size. We use the adaptive time-dependent density matrix renormalization group to perform simulations of the extended Hubbard-Peierls Hamiltonian, in which both the electronic and nuclear degrees of freedom are quantized. We describe our approach, and demonstrate it through converged calculations of the nonadiabatic dynamics of hexatriene. This simulation predicts a lifetime of the `bright' 1B_u electronic state of approximately 40 fs. Our predictions for the population of the 1B_u electronic state are in qualitative agreement with those obtained using the linear vibronic coupling model derived from the extended Hubbard-Peierls Hamiltonian in previous work.

Nonadiabatic excited-state dynamics with quantum Monte Carlo-trained machine learning: azomethane as a stringent test
Alfonso Annarelli, Emiel Slootman, Claudia Filippi
arXiv17 Jul 2026PreprintarXiv licenceFull textPhysical chemistry Computational physicsarXiv
Active-Space Selection in Nonadiabatic Dynamics Simulations of Dense Manifolds of Excited States: When Local Diabatization Needs Great Care
Alexey V. Akimov
ChemRxiv7 Oct 2026PreprintLicence not stated1 citedGeneral chemistryChemRxiv
Modeling Reactions on the Solid-Liquid Interface with Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics.
Rae A Corrigan Grove, Kevin G Kleiner, Joshua Finkelstein +5
The journal of physical chemistry. C, Nanomaterials and interfaces30 Sep 2026Peer-reviewedCC BY-NC-NDFull textElectrochemistry & energyEurope PMC
Nonadiabatic vibrational dynamics of CO on Pt(111) studied with first-principles many-body perturbation theory
Raúl Bombín, Iñaki Fernández Tena, J. Iñaki Juaristi +1
arXiv22 Oct 2026PreprintCC BY-NC-SA 4.0Full textPhysical chemistry Condensed matterarXiv
Competing Isomerization Channels and Rotor Selectivity in a Third-Generation Molecular Motor: Insights from Nonadiabatic Dynamics
Xiaojuan Pang, Chenghao Yang, Xueyan Cui +3
ACS Omega6 Oct 2026Peer-reviewedCC BY-NC-ND 4.0Full textMaterials & polymersCrossrefEurope PMC

Cite

BibTeX RIS

BibTeX

@misc{georges2026nonadiabatic,
  title = {{Nonadiabatic Quantum Dynamics of Hexatriene via the Extended Hubbard-Peierls Model and Time-Dependent DMRG}},
  author = {Timothy N. Georges and Darren J. Valentine and William Barford},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.01771},
  eprint = {2610.01771},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.01771},
  note = {CC BY 4.0},
}

RIS

TY  - UNPB
TI  - Nonadiabatic Quantum Dynamics of Hexatriene via the Extended Hubbard-Peierls Model and Time-Dependent DMRG
AU  - Timothy N. Georges
AU  - Darren J. Valentine
AU  - William Barford
PY  - 2026
DA  - 2026/10/01
PB  - arXiv
DO  - 10.48550/arxiv.2610.01771
UR  - https://arxiv.org/abs/2610.01771
AB  - Propagating the electronic and nuclear degrees of freedom of a molecule simultaneously is a challenging task, because the number of vibronic states grows exponentially with system size. We use the adaptive time-dependent density matrix renormalization group to perform simulations of the extended Hubbard-Peierls Hamiltonian, in which both the electronic and nuclear degrees of freedom are quantized. We describe our approach, and demonstrate it through converged calculations of the nonadiabatic dynamics of hexatriene. This simulation predicts a lifetime of the `bright' 1B_u electronic state of approximately 40 fs. Our predictions for the population of the 1B_u electronic state are in qualitative agreement with those obtained using the linear vibronic coupling model derived from the extended Hubbard-Peierls Hamiltonian in previous work.
ER  -

Abstract

Related

Cite