CDFCI: High-Performance Parallel Software for Many-Body Large-Scale Eigenvalue Problems
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arXiv
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| Hauptverfasser: | , , , |
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| Format: | Preprint |
| Veröffentlicht: |
2026
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| _version_ | 1866918486728507392 |
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| author | Zhang, Yuejia Wang, Zhe Lu, Jianfeng Li, Yingzhou |
| author_facet | Zhang, Yuejia Wang, Zhe Lu, Jianfeng Li, Yingzhou |
| contents | CDFCI is a shared-memory parallel numerical program for computing low-lying eigenpairs of large-scale, non-relativistic fermionic Hamiltonians. The software is designed to handle a broad class of many-body quantum models, including both ab initio electronic structure Hamiltonians and lattice-based Hamiltonians arising in condensed matter physics. CDFCI combines an efficient coordinate-descent-based selected configuration interaction algorithm with dedicated parallelization strategies, achieving high performance on modern multi-core architectures. Benchmark results on representative quantum chemistry and condensed matter test cases demonstrate that CDFCI attains state-of-the-art accuracy with competitive performance compared to established selected configuration interaction (such as CIPSI or SHCI) and DMRG implementations. The software is open-source, extensively documented, and provides a Python interface for seamless integration with PySCF and other many-body simulation workflows. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_04483 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | CDFCI: High-Performance Parallel Software for Many-Body Large-Scale Eigenvalue Problems Zhang, Yuejia Wang, Zhe Lu, Jianfeng Li, Yingzhou Computational Physics Numerical Analysis Chemical Physics CDFCI is a shared-memory parallel numerical program for computing low-lying eigenpairs of large-scale, non-relativistic fermionic Hamiltonians. The software is designed to handle a broad class of many-body quantum models, including both ab initio electronic structure Hamiltonians and lattice-based Hamiltonians arising in condensed matter physics. CDFCI combines an efficient coordinate-descent-based selected configuration interaction algorithm with dedicated parallelization strategies, achieving high performance on modern multi-core architectures. Benchmark results on representative quantum chemistry and condensed matter test cases demonstrate that CDFCI attains state-of-the-art accuracy with competitive performance compared to established selected configuration interaction (such as CIPSI or SHCI) and DMRG implementations. The software is open-source, extensively documented, and provides a Python interface for seamless integration with PySCF and other many-body simulation workflows. |
| title | CDFCI: High-Performance Parallel Software for Many-Body Large-Scale Eigenvalue Problems |
| topic | Computational Physics Numerical Analysis Chemical Physics |
| url | https://arxiv.org/abs/2605.04483 |