Combining Effective Hamiltonians and Brillouin-Wigner Approach: A Perturbative Approach to Spectroscopy
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arXiv
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| Hauptverfasser: | , , , |
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| Format: | Preprint |
| Veröffentlicht: |
2024
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| _version_ | 1866914928872390656 |
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| author | Bindech, Oussama Valentin, Bastien Yalouz, Saad Robert, Vincent |
| author_facet | Bindech, Oussama Valentin, Bastien Yalouz, Saad Robert, Vincent |
| contents | The numerical cost of variational methods suggests using perturbative approaches to determine the electronic structure of molecular systems. In this work, a sequential construction of effective Hamiltonians drives the definition of approximate model functions and energies in a multi-state Rayleigh-Schrödinger perturbative scheme. A second step takes advantage of an updated partitioning of the Hamiltonian to perform a state-specific Brillouin-Wigner energy correction based on a well-tempered perturbation expansion. The multi-step RSBW method is exemplified on model-Hamiltonians to stress its robustness, efficiency and applicability to spectroscopy determination. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2408_16505 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Combining Effective Hamiltonians and Brillouin-Wigner Approach: A Perturbative Approach to Spectroscopy Bindech, Oussama Valentin, Bastien Yalouz, Saad Robert, Vincent Chemical Physics The numerical cost of variational methods suggests using perturbative approaches to determine the electronic structure of molecular systems. In this work, a sequential construction of effective Hamiltonians drives the definition of approximate model functions and energies in a multi-state Rayleigh-Schrödinger perturbative scheme. A second step takes advantage of an updated partitioning of the Hamiltonian to perform a state-specific Brillouin-Wigner energy correction based on a well-tempered perturbation expansion. The multi-step RSBW method is exemplified on model-Hamiltonians to stress its robustness, efficiency and applicability to spectroscopy determination. |
| title | Combining Effective Hamiltonians and Brillouin-Wigner Approach: A Perturbative Approach to Spectroscopy |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2408.16505 |