Geminal-Enhanced Quantum Embedding for Strong Correlation

Geminal methods (Tecmer & Boguslawski 2022) excel at modeling strong correlation with compact wavefunctions but lack scalability. Quantum embedding (e.g., DMET) struggles with strongly correlated fragments. This research proposes geminal-initialized quantum embeddings: use geminal-based reference states (e.g., AP1roG) to initialize VQE for embedded fragments, reducing circuit depth. For systems like TiH (Clary et al. 2022), geminals could pre-encode d-orbital correlation, while the quantum processor handles dynamical correlation. Unlike UCCSD (Shen et al. 2015), this hybrid approach leverages classical geminal efficiency to address hardware limitations (D'Cunha et al. 2022), enabling scalable simulations of transition-metal catalysts.

References:

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