| 論文名 | Bayesian phase difference estimation : a general quantum algorithm for the direct calculation of energy gaps |
| 記事種別等 | Paper |
| 著者名 | |
| 著者名（別言語） | 杉崎, 研司 / 酒井, 智香子 / 豊田, 和男 / 佐藤, 和信 / 塩見, 大輔 / 工位, 武治 |
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| 抄録・内容（日） | 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。 |
| 抄録・内容（英） | 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. |
| 備考 | This work was supported by JST PRESTO "Quantum Software" project (Grant No. JPMJPR1914), Japan, and KAKENHI Scientific Research C (Grant No. 18K03465) from JSPS, Japan. This work was also supported by AOARD Scientific Project on "Molecular Spins for Quantum Technologies" (Grant FA2386-17-1-4040, 4041), USA, and JSPS KAKENHI Scientific Research C (21K03407), Japan. |
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| 言語 | eng |
| ページ開始 | 20152 |
| ページ終了 | 20162 |
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| 著者版フラグ | publisher |
| 著者所属（英） | Osaka City University, JST PRESTO, TCG Centres for Research and Education in Science and Technology / Osaka City University / Osaka City University / Osaka City University / Osaka City University / Osaka City University |
| 1人目の著者情報 : KAKEN | |
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| 刊行年月 | 2021-09-28 |
| 出版社 | Royal Society of Chemistry |
| ISSN | 1463-9084 |
| 雑誌書誌ID（NII) | AA11723355  |
| 資料種別 | |
| 資料種別(英語) | Journal Article |
| DOI | https://doi.org/10.1039/D1CP03156B |
| 権利 | This Paper is licensed under a Creative Commons Attribution 3.0 Unported License. https://creativecommons.org/licenses/by/3.0/ |
