2016年8月
Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open Shell Molecules
JOURNAL OF PHYSICAL CHEMISTRY A
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- 巻
- 120
- 号
- 32
- 開始ページ
- 6459
- 終了ページ
- 6466
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1021/acs.jpca.6b04932
- 出版者・発行元
- AMER CHEMICAL SOC
Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial guess wave functions enough to have sufficiently large overlap with the exact ones are highly desired. Here, we propose a quantum algorithm to construct the wave function consisting of one configuration state function, which is suitable for the initial guess Wave function in QPE-based FCI calculations of open shell molecules, based on the addition theorem of angular momentum. The proposed quantum algorithm enables us to prepare the wave function consisting of an exponential number of Slater determinants only by a polynomial number of quantum operations.
- リンク情報
- ID情報
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- DOI : 10.1021/acs.jpca.6b04932
- ISSN : 1089-5639
- Web of Science ID : WOS:000381778400017