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physics.chem-ph2022★ 2 cited
Incorporation of density scaling constraint in density functional design via contrastive representation learning
Weiyi Gong, Tao Sun, Hexin Bai +7
In a data-driven paradigm, machine learning (ML) is the central component for developing accurate and universal exchange-correlation (XC) functionals in density functional theory (…
physics.chem-ph2020
Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory
Aaron D. Kaplan, Biswajit Santra, Puskar Bhattarai +8
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system.…