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Quantum Algorithm for Numerical Energy Gradient Calculations at the Full Configuration Interaction Level of Theory
[Image: see text] A Bayesian phase difference estimation (BPDE) algorithm allows us to compute the energy gap of two electronic states of a given Hamiltonian directly by utilizing the quantum superposition of their wave functions. Here we report an extension of the BPDE algorithm to the direct calcu...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9743205/ https://www.ncbi.nlm.nih.gov/pubmed/36444985 http://dx.doi.org/10.1021/acs.jpclett.2c02737 |