Parallel Multi-Coordinate Descent Methods for Full Configuration Interaction
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arXiv
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| Autori principali: | , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866912201812475904 |
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| author | Zhang, Yuejia Gao, Weiguo Li, Yingzhou |
| author_facet | Zhang, Yuejia Gao, Weiguo Li, Yingzhou |
| contents | We develop a multi-threaded parallel coordinate descent full configuration interaction algorithm (mCDFCI), for the electronic structure ground-state calculation in the configuration interaction framework. The FCI problem is reformulated as an unconstrained minimization problem, and tackled by a modified block coordinate descent method with a deterministic compression strategy. mCDFCI is designed to prioritize determinants based on their importance, with block updates enabling efficient parallelization on shared-memory, multi-core computing infrastructure. We demonstrate the efficiency of the algorithm by computing an accurate benchmark energy for the chromium dimer in the Ahlrichs SV basis (48e, 42o), which explicitly includes $2.07 \times 10^9$ variational determinants. We also provide the binding curve of the nitrogen dimer under the cc-pVQZ basis set (14e, 110o). Benchmarks show up to $79.3\%$ parallel efficiency on 128 cores. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_07565 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Parallel Multi-Coordinate Descent Methods for Full Configuration Interaction Zhang, Yuejia Gao, Weiguo Li, Yingzhou Chemical Physics Computational Physics We develop a multi-threaded parallel coordinate descent full configuration interaction algorithm (mCDFCI), for the electronic structure ground-state calculation in the configuration interaction framework. The FCI problem is reformulated as an unconstrained minimization problem, and tackled by a modified block coordinate descent method with a deterministic compression strategy. mCDFCI is designed to prioritize determinants based on their importance, with block updates enabling efficient parallelization on shared-memory, multi-core computing infrastructure. We demonstrate the efficiency of the algorithm by computing an accurate benchmark energy for the chromium dimer in the Ahlrichs SV basis (48e, 42o), which explicitly includes $2.07 \times 10^9$ variational determinants. We also provide the binding curve of the nitrogen dimer under the cc-pVQZ basis set (14e, 110o). Benchmarks show up to $79.3\%$ parallel efficiency on 128 cores. |
| title | Parallel Multi-Coordinate Descent Methods for Full Configuration Interaction |
| topic | Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2411.07565 |