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physics.chem-ph2023★ 23 cited
libMBD: A general-purpose package for scalable quantum many-body dispersion calculations
Jan Hermann, Martin Stöhr, Szabolcs Góger +4
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several…
physics.chem-ph2023★ 15 cited
Variational principle to regularize machine-learned density functionals: the non-interacting kinetic-energy functional
P. del Mazo-Sevillano, J. Hermann
Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy o…