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Particle-Breaking Hartree–Fock Theory for Open Molecular Systems
[Image: see text] In this work we present the particle-breaking Hartree–Fock (PBHF) model which is a mean-field approach to open molecular systems. The interaction of a system with the environment is parametrized through a particle-breaking term in the molecular Hamiltonian. The PBHF wave function i...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9923758/ https://www.ncbi.nlm.nih.gov/pubmed/36720055 http://dx.doi.org/10.1021/acs.jpca.2c07686 |