期刊
PHYSICAL REVIEW RESEARCH
卷 2, 期 3, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevResearch.2.033421
关键词
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资金
- MEXT Quantum Leap Flagship Program (MEXT Q-LEAP) [JPMXS0118067394, JPMXS0118068682]
- JSPS KAKENHI [18K14181, 19J10978]
- JST PRESTO [JPMJPR191A]
- METI through MITOU Target program
- IPA through MITOU Target program
- Grants-in-Aid for Scientific Research [19J10978, 18K14181] Funding Source: KAKEN
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 circuits than UCC to achieve the same accuracy. We present numerical examples of OO-UCC using quantum simulators, which include the geometry optimization of water and ammonia molecules using analytical first derivatives of the VQE.
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