Differentiable energy optimization framework for Hartree–Fock calculations via a bilevel L-BFGS augmented-Lagrange method

Computational and Theoretical Chemistry 2026

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Authors: Andrei Pomorov, Sagar A. Pandit

DOI: 10.1016/j.comptc.2026.115716

Cited by: 1

References: 20

Fields of Study & Subjects

Advanced Chemical Physics Studies Machine Learning in Materials Science Block Copolymer Self-Assembly

References 20