Bayesian phase difference estimation : a general quantum algorithm for the direct calculation of energy gaps
| العنوان: | Bayesian phase difference estimation : a general quantum algorithm for the direct calculation of energy gaps |
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| المؤلفون: | Kenji Sugisaki, Kazunobu Sato, Daisuke Shiomi, Chikako Sakai, Kazuo Toyota, Takeji Takui |
| المصدر: | Physical Chemistry Chemical Physics. 23(36):20152-20162 |
| بيانات النشر: | Royal Society of Chemistry, 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | 量子コンピュータ, Time evolution, General Physics and Astronomy, Full configuration interaction, Superposition principle, quantum computer, quantum algorithm, Qubit, 量子アルゴリズム, Quantum algorithm, Statistical physics, 量子化学計算, Physical and Theoretical Chemistry, Wave function, Quantum, Quantum computer |
| الوصف: | 研究チームは、量子コンピュータを用いて原子・分子の任意のエネルギー差を直接計算できる量子アルゴリズムを開発しました。開発した量子アルゴリズムは、量子化学計算だけでなく様々な物理問題・数学問題へも応用が期待されます。 Quantum computers can perform full configuration interaction (full-CI) calculations by utilising the quantum phase estimation (QPE) algorithms including Bayesian phase estimation (BPE) and iterative quantum phase estimation (IQPE). In these quantum algorithms, the time evolution of wave functions for atoms and molecules is simulated conditionally with an ancillary qubit as the control, which make implementation to real quantum devices difficult. Also, most of the problems in chemistry discuss energy differences between two electronic states rather than total energies themselves, and thus direct calculations of energy gaps are promising for future applications of quantum computers to real chemistry problems. In the race of finding efficient quantum algorithms to solve quantum chemistry problems, we test a Bayesian phase difference estimation (BPDE) algorithm, which is a general algorithm to calculate the difference of two eigenphases of unitary operators in the several cases of the direct calculations of energy gaps between two electronic states on quantum computers, including vertical ionisation energies, singlet-triplet energy gaps, and vertical excitation energies. In the BPDE algorithm, state preparation is carried out conditionally on the ancillary qubit, and the time evolution of the wave functions in superposition of two electronic states are executed unconditionally. Based on our test, we conclude that BPDE is capable of computing the energy gap with an accuracy similar to BPE without controlled-time evolution simulations and with the smaller number of iterations in Bayesian optimisations. |
| اللغة: | English |
| تدمد: | 1463-9084 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f8de629484bed854ec8ddb2aa14c82a https://dlisv03.media.osaka-cu.ac.jp/il/meta_pub/G0000438repository_14639084-23-36-20152 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....5f8de629484bed854ec8ddb2aa14c82a |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14639084 |
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