論文

査読有り
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
  • Kenji Sugisaki
  • ,
  • Satoru Yamamoto
  • ,
  • Shigeaki Nakazawa
  • ,
  • Kazuo Toyota
  • ,
  • Kazunobu Sato
  • ,
  • Daisuke Shiomi
  • ,
  • Takeji Takui

120
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
DOI
https://doi.org/10.1021/acs.jpca.6b04932
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000381778400017&DestApp=WOS_CPL
ID情報
  • DOI : 10.1021/acs.jpca.6b04932
  • ISSN : 1089-5639
  • Web of Science ID : WOS:000381778400017

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