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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2512.11410 |
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| _version_ | 1866912801385086976 |
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| author | Krieger, Joshua Tölle, Johannes |
| author_facet | Krieger, Joshua Tölle, Johannes |
| contents | In this work, we introduce a new approach for constructing a renormalized and regularized Fock matrix for self-consistent field calculations. The scheme relies on second-order perturbation theory and is conceptually related to quasiparticle self-consistent second-order Green's function theory (GF2). The regularization is derived within the framework of perturbative similarity renormalization group (SRG) theory. By optimizing both the regularization and spin-scaling parameters, we introduce three SRG-qsGF2 variants that enable accurate predictions of quasiparticle energies and dipole moments. Lastly, we demonstrate that formulating second-order perturbation theory for the total electronic energy using the renormalized SRG-qsGF2 Fock matrix as the unperturbed Hamiltonian mitigates divergence problems commonly observed in conventional Møller--Plesset perturbation theory. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_11410 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Renormalization group approach to second-order Green's function theory Krieger, Joshua Tölle, Johannes Chemical Physics In this work, we introduce a new approach for constructing a renormalized and regularized Fock matrix for self-consistent field calculations. The scheme relies on second-order perturbation theory and is conceptually related to quasiparticle self-consistent second-order Green's function theory (GF2). The regularization is derived within the framework of perturbative similarity renormalization group (SRG) theory. By optimizing both the regularization and spin-scaling parameters, we introduce three SRG-qsGF2 variants that enable accurate predictions of quasiparticle energies and dipole moments. Lastly, we demonstrate that formulating second-order perturbation theory for the total electronic energy using the renormalized SRG-qsGF2 Fock matrix as the unperturbed Hamiltonian mitigates divergence problems commonly observed in conventional Møller--Plesset perturbation theory. |
| title | Renormalization group approach to second-order Green's function theory |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2512.11410 |