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physics.chem-ph2024★ 2 cited
Leveraging Normalizing Flows for Orbital-Free Density Functional Theory
Alexandre de Camargo, Ricky T. Q. Chen, Rodrigo A. Vargas-Hernández
Orbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously p…
physics.chem-ph2023★ 1 cited
Orbital-Free Density Functional Theory with Continuous Normalizing Flows
Alexandre de Camargo, Ricky T. Q. Chen, Rodrigo A. Vargas-Hernández
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT,…