期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 120, 期 32, 页码 6459-6466出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.6b04932
关键词
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资金
- AOARD Scientific Project on Quantum Properties of Molecular Nanomagnets [FA2386-13-1-4030]
- Ministry of Education, Culture, Sports, Science and Technology (Japan) [23350011, 25620063]
- FIRST Quantum Information Processing Project - Cabinet office, Japan
- Grants-in-Aid for Scientific Research [15H03800, 23350011, 25620063] Funding Source: KAKEN
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.
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