27 citations · 100 across the 9 of their papers we have counts for
3 papers · 1 filter
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…
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…
Analytical energy gradient for state-averaged orbital-optimized variational quantum eigensolvers and its application to a photochemical reaction
Keita Omiya, Yuya O. Nakagawa, Sho Koh +3
Elucidating photochemical reactions is vital to understand various biochemical phenomena and develop functional materials such as artificial photosynthesis and organic solar cells,…