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physics.chem-ph2024
Accurate and Fast Geometry Optimization with Time Estimation and Method Switching
Satoshi Imamura, Akihiko Kasagi, Eiji Yoshida
Geometry optimization is an important task in quantum chemical calculations to analyze the characteristics of molecules. A top concern on it is a long execution time because time-c…
physics.chem-ph2024
Automatic Algorithm Switching for Accurate Quantum Chemical Calculations
Satoshi Imamura, Akihiko Kasagi, Eiji Yoshida
Quantum chemical calculations (QCC) are computational techniques to analyze the characteristics of molecules. The variational quantum eigensolver (VQE) designed for noisy intermedi…