Molecular Dynamics with Nuclear Effects on Quantum Computers
Abstract
Nuclear quantum effects are critical for describing proton transfer and hydrogen bonding, but their incorporation into quantum chemistry calculations is often computationally prohibitive on classical hardware. A promising alternative are quantum computers due to their linear scaling in the space requirements with system size. We introduce a novel hybrid quantum-classical algorithm for ab-initio molecular dynamics that incorporates nuclear quantum effects via the nuclear-electronic orbital method. The proposed algorithm evaluates ground state energies and forces on the quantum computer using a variational quantum eigensolver, while the molecular geometries are updated classically. We validate our approach through simulations of H2, H2O and the Zundel ion H5O2+, comparing the simulated vibrational spectra with experimental data. Upon inclusion of nuclear quantum effects, the proton shuttling movement in the Zundel ion becomes effectively barrierless, and errors in the simulated frequencies improve significantly. Employing compact hardware-efficient ansatz circuits we achieve results comparable to the more accurate UCCSD ansatzes, which hints towards the feasibility of executing our algorithm on near-term quantum devices.
Related
- Accelerated "on-the-fly" coupled-cluster path-integral molecular dynamics: Impact of nuclear quantum effects on an asymmetric proton
- Constrained Nuclear-Electronic Orbital Time-Dependent Density Functional Theory for Excited-State Dynamics with Nuclear Quantum Effects
- Excited-State Intramolecular Proton Transfer Dynamics with Neural Network Potentials and Nuclear Quantum Effects
- Simulation of a Battery Cell on Quantum Computers: Reactions & Transport
- Grow, Compress, and Perturb: A Hybrid Quantum-Classical Pathway to Scalable Quantum Chemistry on Quantum Computers
BibTeX
@misc{haßfurth2026molecular,
title = {{Molecular Dynamics with Nuclear Effects on Quantum Computers}},
author = {Lukas Haßfurth and Juliane Heitkämper and Elias Walter and Birger Horstmann},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.01549},
eprint = {2610.01549},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.01549},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Molecular Dynamics with Nuclear Effects on Quantum Computers
AU - Lukas Haßfurth
AU - Juliane Heitkämper
AU - Elias Walter
AU - Birger Horstmann
PY - 2026
DA - 2026/10/01
PB - arXiv
DO - 10.48550/arxiv.2610.01549
UR - https://arxiv.org/abs/2610.01549
AB - Nuclear quantum effects are critical for describing proton transfer and hydrogen bonding, but their incorporation into quantum chemistry calculations is often computationally prohibitive on classical hardware. A promising alternative are quantum computers due to their linear scaling in the space requirements with system size. We introduce a novel hybrid quantum-classical algorithm for ab-initio molecular dynamics that incorporates nuclear quantum effects via the nuclear-electronic orbital method. The proposed algorithm evaluates ground state energies and forces on the quantum computer using a variational quantum eigensolver, while the molecular geometries are updated classically. We validate our approach through simulations of H_2, H_2O and the Zundel ion H_5O_2^+, comparing the simulated vibrational spectra with experimental data. Upon inclusion of nuclear quantum effects, the proton shuttling movement in the Zundel ion becomes effectively barrierless, and errors in the simulated frequencies improve significantly. Employing compact hardware-efficient ansatz circuits we achieve results comparable to the more accurate UCCSD ansatzes, which hints towards the feasibility of executing our algorithm on near-term quantum devices.
ER -