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physics.chem-ph2025★ 1 cited
Enhancing Accuracy of Quantum-Selected Configuration Interaction Calculations using Multireference Perturbation Theory: Application to Aromatic Molecules
Soichi Shirai, Shih-Yen Tseng, Hokuto Iwakiri +3
Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations h…
physics.chem-ph2023
Computational analysis of chemical reactions using a variational quantum eigensolver algorithm without specifying spin multiplicity
Soichi Shirai, Hokuto Iwakiri, Keita Kanno +4
The analysis of a chemical reaction along the ground state potential energy surface in conjunction with an unknown spin state is challenging because electronic states must be separ…