Newton optimization for the Multiconfiguration Self Consistent Field method at the basis set limit: closed-shell two-electron systems
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866911577703186432 |
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| author | Dinvay, Evgueni Vikhamar-Sandberg, Rasmus |
| author_facet | Dinvay, Evgueni Vikhamar-Sandberg, Rasmus |
| contents | The multiconfiguration self-consistent field (MCSCF) method is revisited with a specific focus on two-electron systems for simplicity. The wave function is represented as a linear combination of Slater determinants. Both the orbitals and the coefficients of this configuration interaction expansion are optimized according to the variational principle within the Lagrangian formalism, using a Newton optimization scheme. This reduces the MCSCF problem to solving a particular differential Newton system, which can be discretized with multiwavelets and solved iteratively. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2506_12906 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Newton optimization for the Multiconfiguration Self Consistent Field method at the basis set limit: closed-shell two-electron systems Dinvay, Evgueni Vikhamar-Sandberg, Rasmus Chemical Physics Quantum Physics The multiconfiguration self-consistent field (MCSCF) method is revisited with a specific focus on two-electron systems for simplicity. The wave function is represented as a linear combination of Slater determinants. Both the orbitals and the coefficients of this configuration interaction expansion are optimized according to the variational principle within the Lagrangian formalism, using a Newton optimization scheme. This reduces the MCSCF problem to solving a particular differential Newton system, which can be discretized with multiwavelets and solved iteratively. |
| title | Newton optimization for the Multiconfiguration Self Consistent Field method at the basis set limit: closed-shell two-electron systems |
| topic | Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2506.12906 |