Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wavefunctions
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866911849935536128 |
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| author | Vidal, Laurent Nottoli, Tommaso Lipparini, Filippo Cancès, Eric |
| author_facet | Vidal, Laurent Nottoli, Tommaso Lipparini, Filippo Cancès, Eric |
| contents | We explore Riemannian optimization methods for Restricted-Open-shell Hartree-Fock (ROHF) and Complete Active Space Self-Consistent Field (CASSCF) methods. After showing that ROHF and CASSCF can be reformulated as optimization problems on so-called flag manifolds, we review Riemannian optimization basics and their application to these specific problems. We compare these methods to traditional ones and find robust convergence properties without fine-tuning of numerical parameters. Our study suggests Riemannian optimization as a valuable addition to orbital optimization for ROHF and CASSCF, warranting further investigation. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2404_14655 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wavefunctions Vidal, Laurent Nottoli, Tommaso Lipparini, Filippo Cancès, Eric Optimization and Control Quantum Physics 49R05, 53Z15, 65K10, 81V74 We explore Riemannian optimization methods for Restricted-Open-shell Hartree-Fock (ROHF) and Complete Active Space Self-Consistent Field (CASSCF) methods. After showing that ROHF and CASSCF can be reformulated as optimization problems on so-called flag manifolds, we review Riemannian optimization basics and their application to these specific problems. We compare these methods to traditional ones and find robust convergence properties without fine-tuning of numerical parameters. Our study suggests Riemannian optimization as a valuable addition to orbital optimization for ROHF and CASSCF, warranting further investigation. |
| title | Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wavefunctions |
| topic | Optimization and Control Quantum Physics 49R05, 53Z15, 65K10, 81V74 |
| url | https://arxiv.org/abs/2404.14655 |