An auto-initializing algorithm to determine electronic ground states from random Slater determinants.
- 1Department of Physics, University of Wisconsin-Madison, Madison, WI, USA. [email protected].
- 2Department of Physics, University of Wisconsin-Madison, Madison, WI, USA. [email protected].
- 3Department of Chemistry, University of Wisconsin-Madison, Madison, WI, USA. [email protected].
Abstract
Accurate quantum many-body calculations often depend on reliable reference states or good human-designed ansätze, yet such knowledge can become unreliable in hard problems like strongly correlated systems. Here we show that high-accuracy many-body ground states can be discovered directly from random Slater determinants. We introduce the Trimmed Configuration Interaction (TrimCI) method, which self-refines by iteratively expanding and trimming configurations in the variational space. TrimCI matches state-of-the-art accuracy using orders of magnitude fewer determinants and computer time: 10⁶-fold fewer than a recent quantum computing calculation on an iron-sulfur cluster, 10⁵-fold fewer than a leading classical method on a larger iron-sulfur cluster in nitrogenase, and over 99% of the ground-state energy of a strongly correlated lattice system from 10⁻²⁸ of its Hilbert space, exceeding quantum Monte Carlo accuracy by orders of magnitude in some regimes. TrimCI thus provides an auto-initializing, accurate and highly efficient framework for quantum many-body systems, whose compact explicit wavefunctions enable direct and rapid evaluation of observables.
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BibTeX
@article{zhang2026autoinitializing,
title = {{An auto-initializing algorithm to determine electronic ground states from random Slater determinants.}},
author = {Hao Zhang and Matthew Otten},
journal = {Nature communications},
year = {2026},
month = sep,
doi = {10.1038/s41467-026-77968-1},
url = {https://europepmc.org/article/MED/42957674},
note = {CC BY},
}
RIS
TY - JOUR
TI - An auto-initializing algorithm to determine electronic ground states from random Slater determinants.
AU - Hao Zhang
AU - Matthew Otten
PY - 2026
DA - 2026/09/29
JO - Nature communications
DO - 10.1038/s41467-026-77968-1
UR - https://europepmc.org/article/MED/42957674
AB - Accurate quantum many-body calculations often depend on reliable reference states or good human-designed ansätze, yet such knowledge can become unreliable in hard problems like strongly correlated systems. Here we show that high-accuracy many-body ground states can be discovered directly from random Slater determinants. We introduce the Trimmed Configuration Interaction (TrimCI) method, which self-refines by iteratively expanding and trimming configurations in the variational space. TrimCI matches state-of-the-art accuracy using orders of magnitude fewer determinants and computer time: 10⁶-fold fewer than a recent quantum computing calculation on an iron-sulfur cluster, 10⁵-fold fewer than a leading classical method on a larger iron-sulfur cluster in nitrogenase, and over 99% of the ground-state energy of a strongly correlated lattice system from 10⁻²⁸ of its Hilbert space, exceeding quantum Monte Carlo accuracy by orders of magnitude in some regimes. TrimCI thus provides an auto-initializing, accurate and highly efficient framework for quantum many-body systems, whose compact explicit wavefunctions enable direct and rapid evaluation of observables.
SN - 2041-1723
ER -