12 citations · 44 across the 9 of their papers we have counts for
10 papers
Tailored coupled cluster method with sample-based quantum diagonalization: Application to titanium-based metallocene catalytic reactions for 1-hexene production
Tzu-Wei Lin, Hirotoshi Hirai, Kuan-Chieh Huang +3
Sample-based quantum diagonalization (SQD) is a hybrid quantum-classical method for electronic-structure calculations. We applied SQD to a titanium-based metallocene catalyst syste…
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…
Excited-state molecular dynamics simulation based on variational quantum algorithms
Hirotoshi Hirai
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We…
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…
Non-adiabatic Quantum Wavepacket Dynamics Simulation Based on Electronic Structure Calculations using the Variational Quantum Eigensolver
Hirotoshi Hirai, Sho Koh
A non-adiabatic nuclear wavepacket dynamics simulation of the HO de-excitation process is performed based on electronic structure calculations using the variational quantum…
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…
Molecular Structure Optimization based on Electrons-Nuclei Quantum Dynamics Computation
Hirotoshi Hirai, Takahiro Horiba, Soichi Shirai +4
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electro…