Quantum Algorithm for Numerical Energy Gradient Calculations at the Full Configuration Interaction Level of Theory
| العنوان: | Quantum Algorithm for Numerical Energy Gradient Calculations at the Full Configuration Interaction Level of Theory |
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| المؤلفون: | Kenji Sugisaki, Hiroyuki Wakimoto, Kazuo Toyota, Kazunobu Sato, Daisuke Shiomi, Takeji Takui |
| المصدر: | The Journal of Physical Chemistry Letters. 13:11105-11111 |
| بيانات النشر: | American Chemical Society (ACS), 2022. |
| سنة النشر: | 2022 |
| مصطلحات موضوعية: | General Materials Science, Physical and Theoretical Chemistry |
| الوصف: | 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 calculation of the energy difference of two molecular geometries. We apply the BPDE algorithm for the calculation of numerical energy gradients based on the two-point finite-difference method, enabling us to execute geometry optimization of one-dimensional molecules at the full-CI level on a quantum computer. Results of numerical quantum circuit simulations of the geometry optimization of the H |
| تدمد: | 1948-7185 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2c23dcded2d47451c9702a827e745b1e https://doi.org/10.1021/acs.jpclett.2c02737 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....2c23dcded2d47451c9702a827e745b1e |
| قاعدة البيانات: | OpenAIRE |
Find this issue from the American Chemical Society | تدمد: | 19487185 |
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