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

arXiv:2609.16558 · physics.chem-ph, quant-ph · Submitted 2026-09-15 · Read on arXiv

physics.chem-ph, quant-ph

Submitted: 2026-09-15

Updated: 2026-09-17

Terminology

• Accuracy — 11× in this paper · explained in 1 episode
• Tailored Coupled Cluster — 7× in this paper
• Core — 5× in this paper · explained in 2 episodes
• Density Functional Theory — 5× in this paper
• alpha — 5× in this paper · explained in 1 episode
• Sample-based quantum diagonalization (SQD) — 3× in this paper · explained in 2 episodes
• Adam — 2× in this paper · explained in 2 episodes
• Benchmark — 2× in this paper · explained in 2 episodes
• Density Functional Theory (DFT) — 2× in this paper · explained in 2 episodes
• Quantum Circuits — 2× in this paper · explained in 2 episodes
• Robustness — 1× in this paper · explained in 5 episodes
• Transferability — 1× in this paper · explained in 4 episodes

Sources

• Quantum-Selected Configuration Interaction: classical diagonalization of Hamiltonians in subspaces selected by quantum computers
• Auxiliary-field quantum Monte Carlo method with quantum selected configuration interaction
• Coupled cluster method tailored by quantum selected configuration interaction
• Quantum computing for accurate large-scale electronic-structure calculations: DFT-embedded, post-processed quantum-selected configuration interaction
• ffsim: Faster simulation of fermionic quantum circuits
• Quantum computing with Qiskit
• Closed-loop calculations of electronic structure on a quantum processor and a classical supercomputer at full scale

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