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quant-ph2025
Multi-QIDA method for VQE state preparation in molecular systems
Fabio Tarocco, Davide Materia, Leonardo Ratini +1
The development of quantum algorithms and their application to quantum chemistry has introduced new opportunities for solving complex molecular problems that are computationally in…
physics.chem-ph2025
AEGISS -- Atomic orbital and Entropy-based Guided Inference for Space Selection -- A novel semi-automated active space selection workflow for quantum chemistry and quantum computing applications
Fabio Tarocco, Pi A. B. Haase, Fabijan Pavošević +4
The selection of a balanced active space is a critical step in multi-reference quantum chemistry calculations, particularly for systems with strong electron correlation. Likewise,…