@article{10902/32039,
year = {2023},
month = {5},
url = {https://hdl.handle.net/10902/32039},
abstract = {We report the extension of the density-functional theory plus Hubbard U (DFT+U) method to the case of non-collinear magnetism and spin-orbit coupling in a framework of numerical atomic orbitals. Both the Hubbard repulsion term U, and the exchange J parameters are explicitly included and treated separately. The occupation numbers of the localized orbitals belonging to the correlated shell are computed from the projections of the Kohn-Sham eigenfunctions onto a set of non-overlapping, orthogonal, localized projectors. We provide the detailed expressions for the total energy, forces and stresses including the Pulay corrections. Our implementation on the version 5.0 of the SIESTA package has been validated with simulations carried out in isolated atoms and bulk solids including atoms with a strong spin-orbit coupling},
organization = {F.G.-O., N.C.-S., P.G.-F., and J.J. acknowledge financial support from Grant No. PGC2018-096955-B-C41 funded by MCIN/AEI/10.13039/501100011033 and by ERDF “A way of making Europe” by the European Union. F.G.-O. acknowledges financial support from Grant No. FPU18/04661 funded by MCIN/AEI/10.13039/501100011033. V. M. acknowledges financial support from Grant No. PID2021-125927NA-C22 funded by MCIN/AEI/10.13039/501100011033 and by ERDF “A way of making Europe” by the European Union, and the Beatriz Galindo Fellowship Grant No. BG20/000777. N.C.-S. acknowledges financial support from “Concepción Arenal” Grant No. BDNS:524538 of the University of Cantabria funded by the Government of Cantabria.},
publisher = {Elsevier},
publisher = {Computer Physics Communications, 2023, 286, 108684},
title = {Compatibility of DFT+U with non-collinear magnetism and spin-orbit coupling within a framework of numerical atomic orbitals},
author = {Gómez Ortiz, Fernando and Carral Sainz, Nayara and Sifuna, James and Monteseguro Padrón, Virginia and Cuadrado, Ramón and García Fernández, Pablo (físico) and Junquera Quintana, Francisco Javier},
}