Author

H. Hirai

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Preprint Sep 2026

Tailored coupled cluster method with sample-based quantum diagonalization: Application to titanium-based metallocene catalytic reactions for 1-hexene production

Sample-based quantum diagonalization (SQD) is a hybrid quantum-classical method for electronic-structure calculations. We applied SQD to a titanium-based metallocene catalyst system for 1-hexene production, where free-energy differences must be predicted within 1 kcal/mol to accurately determine product selectivity. Ho...

Tzu-Wei Lin, H. Hirai, Kuan-Chieh Huang et al. · 0 citations