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Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
Alberto Carta, Iurii Timrov, Peter Mlkvik +2
Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+…
Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
Luca Binci, Nicola Marzari, Iurii Timrov
Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices. However, accuratel…
Machine learning Hubbard parameters with equivariant neural networks
Martin Uhrin, Austin Zadoks, Luca Binci +2
Density-functional theory with extended Hubbard functionals (DFT++) provides a robust framework to accurately describe complex materials containing transition-metal or rare-e…
First-Principles Electron-Phonon Interactions and Polarons in the Parent Cuprate LaCuO
Benjamin K. Chang, Iurii Timrov, Jinsoo Park +3
Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to stro…