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

Tzu-Wei Lin, Hirotoshi Hirai, Kuan-Chieh Huang +3

Sample-based quantum diagonalization (SQD) is a hybrid quantum-classical method for electronic-structure calculations. We applied SQD to a titanium-based metallocene catalyst syste…