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physics.chem-ph2025
Optimizing adsorption configurations on alloy surfaces using Tensor Train Optimizer
Tuan Minh Do, Tomoya Shiota, Wataru Mizukami
Understanding how molecules arrange on surfaces is fundamental to surface chemistry and essential for the rational design of catalytic and functional materials. In particular, the…
physics.chem-ph2025★ 1 cited
Integrating Classical and Quantum Software for Enhanced Simulation of Realistic Chemical Systems
Tomoya Shiota, Klaas Gunst, Toshio Mori +2
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2…