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제  목 : Quantum algorithms for the quantum chemical calculations of open shell molecules

연  사 : Prof. Kenji Sugisaki(Osaka City University)

일  시 : 2021년 5월 20일(목) 오후 4시 30분

* 실시간 온라인(Webex)으로 진행되는 세미나입니다.
<Webex참여>방번호: 170 974 2739링크: https://skku-ict.webex.com/meet/chem

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Quantum algorithms for the quantum chemical calculations of open shell molecules

Kenji Sugisaki

Department of Chemistry, Graduate School of Science, Osaka City University

sugisaki@osaka-cu.ac.jp

Quantum chemical calculations are one of the most promising applications of quantum computers in near future. A quantum phase estimation (QPE) algorithm enables us to calculate the full-CI energy in polynomial time, although the computation time for the full-CI on classical computers scales exponentially against the system size. A quantum–classical hybrid algorithm known as a variational quantum eigensolver (VQE) can compute energy expectation values of approximated wave functions generated by applying parametrized quantum circuits.

Open shell molecules have many low-lying electronic states with different spin multiplicities, and simple computational methods like DFT sometimes fail to predict their electronic structure in the ground state even qualitatively. Sophisticated quantum chemical calculations are highly desired to correctly describe their electronic structures. In this talk, we will briefly review the theoretical methods for quantum chemical calculations on quantum computers, and introduce quantum algorithms designed to treat electronic structures of open shell molecules on quantum computers. 

References:

[1] K. Sugisaki et al, J. Phys. Chem. A2016, 120, 6459–6466.

[2] K. Sugisaki et al, ACS Cent. Sci.2019, 5, 167–175. 

[3] K. Sugisaki et al, Phys. Chem. Chem. Phys.2019, 21, 15356–15361.

[4] K. Sugisaki et al, Phys. Chem. Chem. Phys.2020, 22, 20990–20994.

[5] K. Sugisaki et al, Chem. Sci.2021, 12, 2121–2132.