Experimentally constrained wave function method
Fuente:
arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866916461021233152 |
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| author | Chuchurka, Stasis Kas, Milaim Benediktovitch, Andrei Rohringer, Nina |
| author_facet | Chuchurka, Stasis Kas, Milaim Benediktovitch, Andrei Rohringer, Nina |
| contents | In this work, we extend the x-ray constrained wavefunction fitting approach, a key method in quantum crystallography for charge density reconstruction, to incorporate experimental observables beyond x-ray diffraction. Unlike traditional quantum crystallography methods, which are typically limited to molecules in their ground states, our approach integrates excited states. This advancement will enable simultaneous fitting of x-ray diffraction data alongside optical and x-ray spectroscopic data. We introduce a comprehensive theoretical framework that allows for the inclusion of any experimental observable as a constraint in wavefunction reconstruction. Furthermore, we provide detailed derivations and instructions for implementation of this method using two electronicstructure methods: a generalized Hartree-Fock method for excited states and the Coupled Cluster Equation-of-motion method. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_22783 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Experimentally constrained wave function method Chuchurka, Stasis Kas, Milaim Benediktovitch, Andrei Rohringer, Nina Quantum Physics In this work, we extend the x-ray constrained wavefunction fitting approach, a key method in quantum crystallography for charge density reconstruction, to incorporate experimental observables beyond x-ray diffraction. Unlike traditional quantum crystallography methods, which are typically limited to molecules in their ground states, our approach integrates excited states. This advancement will enable simultaneous fitting of x-ray diffraction data alongside optical and x-ray spectroscopic data. We introduce a comprehensive theoretical framework that allows for the inclusion of any experimental observable as a constraint in wavefunction reconstruction. Furthermore, we provide detailed derivations and instructions for implementation of this method using two electronicstructure methods: a generalized Hartree-Fock method for excited states and the Coupled Cluster Equation-of-motion method. |
| title | Experimentally constrained wave function method |
| topic | Quantum Physics |
| url | https://arxiv.org/abs/2410.22783 |