12 citations · 44 across the 9 of their papers we have counts for
4 papers · 1 filter
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…