MISC

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2019年10月25日

Orbital optimized unitary coupled cluster theory for quantum computer

  • Wataru Mizukami
  • ,
  • Kosuke Mitarai
  • ,
  • Yuya O. Nakagawa
  • ,
  • Takahiro Yamamoto
  • ,
  • Tennin Yan
  • ,
  • Yu-ya Ohnishi

We propose an orbital optimized method for unitary coupled cluster theory
(OO-UCC) within the variational quantum eigensolver (VQE) framework for quantum
computers. OO-UCC variationally determines the coupled cluster amplitudes and
also molecular orbital coefficients. Owing to its fully variational nature,
first-order properties are readily available. This feature allows the
optimization of molecular structures in VQE without solving any additional
equations. Furthermore, the method requires smaller active space and shallower
quantum circuit than UCC to achieve the same accuracy. We present numerical
examples of OO-UCC using quantum simulators, which include the geometry
optimization of the water and ammonia molecules using analytical first
derivatives of the VQE.

リンク情報
arXiv
http://arxiv.org/abs/arXiv:1910.11526
Arxiv Url
http://arxiv.org/abs/1910.11526v3
Arxiv Url
http://arxiv.org/pdf/1910.11526v3 本文へのリンクあり