85 citations · 394 across the 12 of their papers we have counts for
13 papers
Quantum--classical break-even in electronic dynamics of macrocyclic molecules
Shu Kanno, Kenji Sugisaki, Takashi Imamichi +5
Here we demonstrate quantum--classical break-even for chemical dynamics applications, reaching useful accuracy with a quantum-hardware wall-clock time comparable to that estimated…
Auger Spectroscopy via Generative Quantum Eigensolver: A Quantum Approach to Molecular Excitations
Kimberlee Keithley, Shunsuke Yamamoto, Ryota Kenmoku +16
Auger electron spectroscopy, a way of characterizing electronic structure through core-level decay processes, is widely used in materials characterization; however direct calculati…
Tensor-based quantum phase difference estimation for large-scale demonstration
Shu Kanno, Kenji Sugisaki, Hajime Nakamura +5
We develop an energy calculation algorithm leveraging quantum phase difference estimation (QPDE) scheme and a tensor-network-based unitary compression method in the preparation of…
A combined quantum-classical method applied to material design: optimization and discovery of photochromic materials for photopharmacology applications
Qi Gao, Michihiko Sugawara, Paul D. Nation +4
Integration of quantum chemistry simulations, machine learning techniques, and optimization calculations is expected to accelerate material discovery by making large chemical space…
Quantum computing quantum Monte Carlo with hybrid tensor network for electronic structure calculations
Shu Kanno, Hajime Nakamura, Takao Kobayashi +4
Quantum computers have a potential for solving quantum chemistry problems with higher accuracy than classical computers. Quantum computing quantum Monte Carlo (QC-QMC) is a QMC wit…
Quantum-Classical Computational Molecular Design of Deuterated High-Efficiency OLED Emitters
Qi Gao, Gavin O. Jones, Michihiko Sugawara +5
This study describes a hybrid quantum-classical computational approach for designing synthesizable deuterated emitters possessing desirable emission quantum efficiencies (Q…
Excited state calculations using variational quantum eigensolver with spin-restricted ansätze and automatically-adjusted constraints
Shigeki Gocho, Hajime Nakamura, Shu Kanno +4
The ground and excited state calculations at key geometries, such as the Frank-Condon (FC) and the conical intersection (CI) geometries, are essential for understanding photophysic…
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,…
Natural quantum reservoir computing for temporal information processing
Yudai Suzuki, Qi Gao, Ken C. Pradel +2
Reservoir computing is a temporal information processing system that exploits artificial or physical dissipative dynamics to learn a dynamical system and generate the target time-s…
Applications of Quantum Computing for Investigations of Electronic Transitions in Phenylsulfonyl-carbazole TADF Emitters
Qi Gao, Gavin O. Jones, Mario Motta +7
A quantum chemistry study of the first singlet (S1) and triplet (T1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescen…
Calculating transition amplitudes by variational quantum deflation
Yohei Ibe, Yuya O. Nakagawa, Nathan Earnest +4
Variational quantum eigensolver (VQE) is an appealing candidate for the application of near-term quantum computers. A technique introduced in [Higgot et al., Quantum 3, 156 (2019)]…
Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices
Qi Gao, Hajime Nakamura, Tanvi P. Gujarati +6
Currently available noisy intermediate-scale quantum (NISQ) devices are limited by the number of qubits that can be used for quantum chemistry calculations on molecules. We show he…
Analysis and synthesis of feature map for kernel-based quantum classifier
Yudai Suzuki, Hiroshi Yano, Qi Gao +4
A method for analyzing the feature map for the kernel-based quantum classifier is developed; that is, we give a general formula for computing a lower bound of the exact training ac…