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...

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Detalles Bibliográficos
Autores principales: Sugisaki, Kenji, Wakimoto, Hiroyuki, Toyota, Kazuo, Sato, Kazunobu, Shiomi, Daisuke, Takui, Takeji
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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

Internet

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

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