27 citations · 100 across the 9 of their papers we have counts for
9 papers
Quantum computation of a quasiparticle band structure with the quantum-selected configuration interaction
Takahiro Ohgoe, Hokuto Iwakiri, Kazuhide Ichikawa +2
Quasiparticle band structures are fundamental for understanding strongly correlated electron systems. While solving these structures accurately on classical computers is challengin…
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…
Demonstrating Quantum Computation for Quasiparticle Band Structures
Takahiro Ohgoe, Hokuto Iwakiri, Masaya Kohda +4
Understanding and predicting the properties of solid-state materials from first-principles has been a great challenge for decades. Owing to the recent advances in quantum technolog…
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…
Quantum-Selected Configuration Interaction: classical diagonalization of Hamiltonians in subspaces selected by quantum computers
Keita Kanno, Masaya Kohda, Ryosuke Imai +4
We propose quantum-selected configuration interaction (QSCI), a class of hybrid quantum-classical algorithms for calculating the ground- and excited-state energies of many-electron…
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…
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…
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,…
Calculating nonadiabatic couplings and Berry's phase by variational quantum eigensolvers
Shiro Tamiya, Sho Koh, Yuya O. Nakagawa
The variational quantum eigensolver (VQE) is an algorithm to find eigenenergies and eigenstates of systems in quantum chemistry and quantum many-body physics. The VQE is one of the…