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Advanced Chemical Physics StudiesMachine Learning in Materials ScienceBlock Copolymer Self-Assembly

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

Andrei S Pomorov, Sagar A. Pandit

2026.4.1Computational and Theoretical Chemistry

DOI: 10.1016/j.comptc.2026.115716

Abstract

Abstract is not available.

Citation format

POMOROV, Andrei S; PANDIT, Sagar A. Differentiable energy optimization framework for hartree–fock calculations via a bilevel L-BFGS augmented-lagrange method. Computational and Theoretical Chemistry, 2026, 1258: 115716.