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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2605.08619 |
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| _version_ | 1866917475398975488 |
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| author | Zhao, Chongxiao Dou, Wenjie |
| author_facet | Zhao, Chongxiao Dou, Wenjie |
| contents | The recently developed Doubles Connected Moments (DCM) expansion offers a tractable approach for computing correlation energy, exhibiting an noniterative O(N^6) scaling with system size N. Benchmark calculations on a set of molecules demonstrate that the DCM can outperform CCSD in terms of accuracy. To further enhance its efficiency, we present a stochastic variant of DCM by introducing a stochastic resolution-of-identity (sRI) technique, which decomposes the essential four-index intermediates. The resulting sRI-DCM scheme only involves one O(N^6) step, while all other steps do not exceed O(N^4) at each recursion, and reliably reproduces the results of conventional DCM. Our sRI-DCM achieves an overall experimental scaling of O(N^{4.46}) for series hydrogen dimer chains, demonstrating that it is attractive and practical for large systems containing hundreds of electrons. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_08619 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Stochastic Resolution of Identity for Correlation Energy Prediction via Doubles Connected Moments Expansion Zhao, Chongxiao Dou, Wenjie Chemical Physics The recently developed Doubles Connected Moments (DCM) expansion offers a tractable approach for computing correlation energy, exhibiting an noniterative O(N^6) scaling with system size N. Benchmark calculations on a set of molecules demonstrate that the DCM can outperform CCSD in terms of accuracy. To further enhance its efficiency, we present a stochastic variant of DCM by introducing a stochastic resolution-of-identity (sRI) technique, which decomposes the essential four-index intermediates. The resulting sRI-DCM scheme only involves one O(N^6) step, while all other steps do not exceed O(N^4) at each recursion, and reliably reproduces the results of conventional DCM. Our sRI-DCM achieves an overall experimental scaling of O(N^{4.46}) for series hydrogen dimer chains, demonstrating that it is attractive and practical for large systems containing hundreds of electrons. |
| title | Stochastic Resolution of Identity for Correlation Energy Prediction via Doubles Connected Moments Expansion |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2605.08619 |