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cond-mat.mtrl-sci2024
Covariant Jacobi-Legendre expansion for total energy calculations within the projector-augmented-wave formalism
Bruno Focassio, Michelangelo Domina, Urvesh Patil +2
Machine-learning models can be trained to predict the converged electron charge density of a density functional theory (DFT) calculation. In general, the value of the density at a…
physics.chem-ph2024★ 14 cited
Predicting The One-Particle Density Matrix With Machine Learning
S. Hazra, U. Patil, S. Sanvito
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schrö…