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active space methods 1density functional embedding 1quantum computing 1qubit Hamiltonians 1surface catalysis 1

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20242026
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cs.DC2026

A Fully GPU-Accelerated Framework for High-Performance Configuration Interaction Selection with Neural Network Quantum States

Daran Sun, Bowen Kan, Haoquan Long +13

AI-driven methods have demonstrated considerable success in tackling the central challenge of accurately solving the Schrödinger equation for complex many-body systems. Among neur…