A Third-Order Relativistic Algebraic Diagrammatic Construction Method for Double Ionization Potentials: Theory, Implementation, and Benchmark
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866912632305352704 |
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| author | Mandal, Sujan Dutta, Achintya Kumar |
| author_facet | Mandal, Sujan Dutta, Achintya Kumar |
| contents | We present a relativistic third-order algebraic diagrammatic construction (ADC(3)) approach for calculating double ionization potentials (DIPs). By employing the exact two-component atomic mean-field (X2CAMF) Hamiltonian in combination with a Cholesky decomposition (CD) representation of two-electron integrals and the frozen natural spinor (FNS) framework for virtual space truncation, we achieve a significant reduction in both memory requirements and computational cost. The DIPs obtained using the X2CAMF Hamiltonian show excellent agreement with results from fully relativistic four-component calculations. We have validated the accuracy of our implementation through comparisons with available experimental and theoretical data for inert gas atoms and diatomic species. The effect of higher-order relativistic corrections is also explored. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2508_19012 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A Third-Order Relativistic Algebraic Diagrammatic Construction Method for Double Ionization Potentials: Theory, Implementation, and Benchmark Mandal, Sujan Dutta, Achintya Kumar Chemical Physics We present a relativistic third-order algebraic diagrammatic construction (ADC(3)) approach for calculating double ionization potentials (DIPs). By employing the exact two-component atomic mean-field (X2CAMF) Hamiltonian in combination with a Cholesky decomposition (CD) representation of two-electron integrals and the frozen natural spinor (FNS) framework for virtual space truncation, we achieve a significant reduction in both memory requirements and computational cost. The DIPs obtained using the X2CAMF Hamiltonian show excellent agreement with results from fully relativistic four-component calculations. We have validated the accuracy of our implementation through comparisons with available experimental and theoretical data for inert gas atoms and diatomic species. The effect of higher-order relativistic corrections is also explored. |
| title | A Third-Order Relativistic Algebraic Diagrammatic Construction Method for Double Ionization Potentials: Theory, Implementation, and Benchmark |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2508.19012 |