[Chemistry Challenge]Designing complex molecular qubits by using QC simulator and relativistic quantum chemistry

[NishioSoichiro]

Team name:
kuchemQCL

Team members:
NISHIO, Soichiro
HINO, Kentaro
UEDA, Koki
MIYOKAWA, Katsuki
TSUMURA, Masaya
YOSHIDA, Takumi

Applied challenge: Chemistry Challenge

Project Description:
Towards to designing metal complex molecules, which are candidates for single molecule magnets and molecular qubits, we tried implementation of relativistic CASCI calculations for [Co(II)(OPh)4]2- on VQE / SS-VQE simulators.
VQE calculation for ground state (s=3/2) seems to converge well to classical-bit calculation values, whereas SS-VQE calculations some difficulties such as degeneracy of the system.

Presentation:
https://github.com/NishioSoichiro/QPARCChallenge2022_kuchemQCL/tree/main/presentation

Source code:
https://github.com/NishioSoichiro/QPARCChallenge2022_kuchemQCL/tree/main/src
README.md -> https://github.com/NishioSoichiro/QPARCChallenge2022_kuchemQCL/blob/main/README.md