Advancing Natural Orbital Functional Calculations Through Deep Learning-Inspired Techniques...

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Enhancing the Computational Efficiency of the DoNOF Program through a New Orbital Sorting Scheme

É Boutou, JFH Lew-Yee, JM Mercero… - arxiv preprint arxiv …, 2025 - arxiv.org
This work presents a novel approach to distribute orbitals into subspaces within electron-
pairing-based natural orbital functionals (NOFs). This approach modifies the coupling …
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