pith:GTXE4CSD
Spin-adapted neural network backflow for symmetry-preserving simulations of strongly correlated electrons
A spin-adapted neural network backflow ansatz enforces exact spin symmetry in variational wavefunctions for strongly correlated electrons.
arxiv:2604.06841 v2 · 2026-04-08 · physics.chem-ph · cond-mat.str-el
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Claims
Applications to prototypical strongly correlated molecules demonstrate that SA-NNBF consistently outperforms standard NNBF with a similar number of parameters. Furthermore, it surpasses the accuracy of the state-of-the-art spin-adapted density matrix renormalization group (SA-DMRG) algorithm for FeMoco with a significantly reduced computational resource.
That the introduced tensor compression algorithm for spin eigenfunctions and the particle-hole duality representation preserve both the exact spin symmetry and the variational accuracy of the full wavefunction when applied to systems with more than one hundred electrons.
SA-NNBF creates fully antisymmetric, spin-symmetric neural wavefunctions via sum-of-products spin eigenfunctions and tensor compression, enabling VMC calculations that outperform standard NNBF and SA-DMRG on systems with over 100 electrons including FeMoco.
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| First computed | 2026-06-11T01:09:34.687958Z |
|---|---|
| Builder | pith-number-builder-2026-05-17-v1 |
| Signature | Pith Ed25519
(pith-v1-2026-05) · public key |
| Schema | pith-number/v1.0 |
Canonical hash
34ee4e0a437626e75d46345f8358ad2efc13118ce6d05726283f9ddaf8931178
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curl -sH 'Accept: application/ld+json' https://pith.science/pith/GTXE4CSDOYTOOXKGGRPYGWFNF3 \
| jq -c '.canonical_record' \
| python3 -c "import sys,json,hashlib; b=json.dumps(json.loads(sys.stdin.read()), sort_keys=True, separators=(',',':'), ensure_ascii=False).encode(); print(hashlib.sha256(b).hexdigest())"
# expect: 34ee4e0a437626e75d46345f8358ad2efc13118ce6d05726283f9ddaf8931178
Canonical record JSON
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"license": "http://creativecommons.org/licenses/by/4.0/",
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