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| Autore principale: | |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2601.21310 |
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| _version_ | 1866914550429777920 |
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| author | Che, Zheng |
| author_facet | Che, Zheng |
| contents | We present a deterministic optimization framework for Neural Network Quantum States (NQS) designed to bypass the sampling variance and slow mixing issues inherent in stochastic optimization. By projecting a neural backflow ansatz onto dynamically evolving configuration subspaces and applying a post-hoc second-order perturbative correction, our method provides a systematic route for optimizing the selected variational component of the wavefunction and estimating residual correlation through a post-hoc perturbative correction. The implementation utilizes a hybrid CPU-GPU architecture that shows empirical sub-linear wall-time scaling with respect to the subspace size over the tested range, enabling the calculation of strongly correlated systems, such as the chromium dimer, within Hilbert spaces of $10^{23}$ configurations. Benchmarks on molecular bond dissociations demonstrate that this deterministic approach yields stable convergence and accuracies comparable to selected reference methods in the tested systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_21310 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | A Deterministic Framework for Neural Network Quantum States in Quantum Chemistry Che, Zheng Chemical Physics Quantum Physics We present a deterministic optimization framework for Neural Network Quantum States (NQS) designed to bypass the sampling variance and slow mixing issues inherent in stochastic optimization. By projecting a neural backflow ansatz onto dynamically evolving configuration subspaces and applying a post-hoc second-order perturbative correction, our method provides a systematic route for optimizing the selected variational component of the wavefunction and estimating residual correlation through a post-hoc perturbative correction. The implementation utilizes a hybrid CPU-GPU architecture that shows empirical sub-linear wall-time scaling with respect to the subspace size over the tested range, enabling the calculation of strongly correlated systems, such as the chromium dimer, within Hilbert spaces of $10^{23}$ configurations. Benchmarks on molecular bond dissociations demonstrate that this deterministic approach yields stable convergence and accuracies comparable to selected reference methods in the tested systems. |
| title | A Deterministic Framework for Neural Network Quantum States in Quantum Chemistry |
| topic | Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2601.21310 |