most citedInfusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models

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physics.chem-ph2025

Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems

Yunyang Li, Zaishuo Xia, Lin Huang +8

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltoni…