12 citations · 25 across the 7 of their papers we have counts for
7 papers
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…
Theoretical analysis of chemical reactions using a variational quantum eigensolver method without specifying molecular charge
Soichi Shirai, Takahiro Horiba, Hirotoshi Hirai
Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with…
Construction of Antisymmetric Variational Quantum States with Real-Space Representation
Takahiro Horiba, Soichi Shirai, Hirotoshi Hirai
Electronic state calculations using quantum computers are mostly based on second quantization, which is suitable for qubit representation. Another way to describe electronic states…
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…
Calculation of core-excited and core-ionized states using variational quantum deflation method and applications to photocatalyst modelling
Soichi Shirai, Takahiro Horiba, Hirotoshi Hirai
The possibility of performing quantum chemical calculations using quantum computers has attracted much interest. In this regard, variational quantum deflation (VQD) is a quantum-cl…
Missing Rung Problem in Vibrational Ladder Climbing
Takahiro Horiba, Soichi Shirai, Hirotoshi Hirai
We observed vanishing of the transition dipole moment, interrupting vibrational ladder climbing (VLC) in molecular systems. We clarified the mechanism of this phenomenon and presen…