Skip to content
DraconiticResearch
Search Sources API
203,203 studies31 sourcesUpdated 37 min ago
PreprintCC BYChemRxiv

Neural quantum states for non-Markovian open quantum dynamics in bosonic environments

  • Qingdong Zhu1,2
  • Long Cao3,4
  • Liwei Ge3,4
  • Zhiqian Huang1,2
  • Igor Ying Zhang1,2,5
  • Xin Xu1,2,5
  • Xiao Zheng1,2,5
5 affiliations
  1. 1State Key Laboratory of Porous Materials for Separation and Conversion & MOE Key Laboratory of Computational Physical Sciences & Department of Chemistry
  2. 2Fudan University
  3. 3Hefei National Research Center for Physical Sciences at the Microscale
  4. 4University of Science and Technology of China
  5. 5Hefei National Laboratory
Open at sourceDOICite

Abstract

Condensed-phase quantum dynamics are strongly shaped by vibrational, solvent, and protein environments, yet their nonperturbative, non-Markovian description requires a rapidly growing high-dimensional representation as environmental complexity increases. Here, we extend neural quantum states (NQS) to the dissipaton-embedded quantum master equation (DQME) for bosonic environments using a complex-valued restricted Boltzmann machine adapted to nonbinary bosonic occupations. An explicit filtering scheme further concentrates the neural representation on dynamically relevant dissipaton configurations. The resulting NQS-DQME approach reproduces representative quantum dissipative dynamics while effectively compressing the reduced density tensor (RDT). For an anharmonic model of condensed-phase hydrogen transfer, the method also reproduces weak-coupling tunneling dynamics. At stronger system-bath coupling, however, errors become localized in a small subset of RDT elements, showing that a small global variational residual does not necessarily ensure accurate chemically relevant observables. This limitation identifies observable-level error control as a key challenge for reliable long-time NQS propagation.

Related

  1. Excited-State Intramolecular Proton Transfer Dynamics with Neural Network Potentials and Nuclear Quantum Effects
    Axel Gomez, Amke Nimmrich, Victor M. Freixas +4
    ChemRxivPreprintCC BYFull textPhysical chemistryChemRxiv
  2. Reaction dynamics in non-Markovian systems with non-monotonically decaying memory
    Artur Bakaev, Otto Geburtig, Benjamin A. Dalton +1
    arXivPreprintCC BY-NC-SA 4.0Full textPhysical chemistryarXiv
  3. A General Non-Markovian Electronic Friction and Langevin Dynamics Framework for Nonequilibrium Systems
    S. L. Rudge, R. J. Preston, D. S. Kosov +1
    arXivPreprintCC BY 4.0Full textPhysical chemistryCondensed matterarXiv
  4. UGME: A python package for non-Markovian protein folding dynamics
    Anthony J. Dominic III, Bertram Cham, Andrés Montoya-Castillo
    arXivPreprintarXiv licenceFull textPhysical chemistryarXiv
  5. Improving the Stability of the Hierarchical Equations of Motion for Open Quantum Systems with Strong Coupling to Structured Bosonic Baths
    Salvatore Gatto, Samuel L. Rudge, Bokang Hou +2
    arXivPreprintCC BY 4.0Full textPhysical chemistryCondensed matterarXiv

Cite

BibTeXRIS
BibTeX
@misc{zhu2026neural,
  title = {{Neural quantum states for non-Markovian open quantum dynamics in bosonic environments}},
  author = {Qingdong Zhu and Long Cao and Liwei Ge and Zhiqian Huang and Igor Ying Zhang and Xin Xu and Xiao Zheng},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15011173/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011173/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Neural quantum states for non-Markovian open quantum dynamics in bosonic environments
AU  - Qingdong Zhu
AU  - Long Cao
AU  - Liwei Ge
AU  - Zhiqian Huang
AU  - Igor Ying Zhang
AU  - Xin Xu
AU  - Xiao Zheng
PY  - 2026
DA  - 2026/10/28
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15011173/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011173/v1
AB  - Condensed-phase quantum dynamics are strongly shaped by vibrational, solvent, and protein environments, yet their nonperturbative, non-Markovian description requires a rapidly growing high-dimensional representation as environmental complexity increases. Here, we extend neural quantum states (NQS) to the dissipaton-embedded quantum master equation (DQME) for bosonic environments using a complex-valued restricted Boltzmann machine adapted to nonbinary bosonic occupations. An explicit filtering scheme further concentrates the neural representation on dynamically relevant dissipaton configurations. The resulting NQS-DQME approach reproduces representative quantum dissipative dynamics while effectively compressing the reduced density tensor (RDT). For an anharmonic model of condensed-phase hydrogen transfer, the method also reproduces weak-coupling tunneling dynamics. At stronger system-bath coupling, however, errors become localized in a small subset of RDT elements, showing that a small global variational residual does not necessarily ensure accurate chemically relevant observables. This limitation identifies observable-level error control as a key challenge for reliable long-time NQS propagation.
ER  -