Tensor Networks for Materials Simulation and Quantum Chemistry
Abstract
Predicting the properties of correlated materials and molecules often requires a many-body description that goes beyond single-particle and mean-field approximations. Tensor networks address this challenge by exploiting the entanglement structure of quantum states to construct compact, systematically improvable representations. Although developed largely for idealized model Hamiltonians, these methods are increasingly being integrated into material-specific calculations. This Perspective introduces their underlying principles and examines how network geometry, bond-dimension truncation, and approximate contraction determine the accuracy and computational reach of these approaches. We survey applications across regimes of increasing complexity, ranging from ground-state properties of quantum magnets and itinerant-fermion systems to excitation spectra, nonequilibrium dynamics, finite-temperature and open systems, and molecular electronic structure. We then examine four routes connecting these methods to real materials, including experimentally constrained models, downfolded Hamiltonians, dynamical mean-field theory with tensor network impurity solvers, and quantum embedding. Throughout, we evaluate the maturity of existing capabilities and their principal limitations, synthesizing this assessment into a practical method-selection guide. We argue that reliable materials predictions require quantifying uncertainties introduced at each stage, from constructing material-specific Hamiltonians to extracting experimentally accessible observables. Finally, we identify the algorithmic advances and reproducible computational practices needed to establish tensor networks as a routine tool for predictive materials science and quantum chemistry.
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BibTeX
@misc{jahromi2026tensor,
title = {{Tensor Networks for Materials Simulation and Quantum Chemistry}},
author = {Saeed S. Jahromi and Augustine Kshetrimayum and Roman Rausch and Sukhbinder Singh and Roman Orus},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.32754},
eprint = {2610.32754},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.32754},
}
RIS
TY - UNPB
TI - Tensor Networks for Materials Simulation and Quantum Chemistry
AU - Saeed S. Jahromi
AU - Augustine Kshetrimayum
AU - Roman Rausch
AU - Sukhbinder Singh
AU - Roman Orus
PY - 2026
DA - 2026/10/23
PB - arXiv
DO - 10.48550/arxiv.2610.32754
UR - https://arxiv.org/abs/2610.32754
AB - Predicting the properties of correlated materials and molecules often requires a many-body description that goes beyond single-particle and mean-field approximations. Tensor networks address this challenge by exploiting the entanglement structure of quantum states to construct compact, systematically improvable representations. Although developed largely for idealized model Hamiltonians, these methods are increasingly being integrated into material-specific calculations. This Perspective introduces their underlying principles and examines how network geometry, bond-dimension truncation, and approximate contraction determine the accuracy and computational reach of these approaches. We survey applications across regimes of increasing complexity, ranging from ground-state properties of quantum magnets and itinerant-fermion systems to excitation spectra, nonequilibrium dynamics, finite-temperature and open systems, and molecular electronic structure. We then examine four routes connecting these methods to real materials, including experimentally constrained models, downfolded Hamiltonians, dynamical mean-field theory with tensor network impurity solvers, and quantum embedding. Throughout, we evaluate the maturity of existing capabilities and their principal limitations, synthesizing this assessment into a practical method-selection guide. We argue that reliable materials predictions require quantifying uncertainties introduced at each stage, from constructing material-specific Hamiltonians to extracting experimentally accessible observables. Finally, we identify the algorithmic advances and reproducible computational practices needed to establish tensor networks as a routine tool for predictive materials science and quantum chemistry.
ER -