7 papers
Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
Flaviano José dos Santos, Luca Binci, Guido Menichetti +3
Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling thes…
Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters
Alberto Carta, Iurii Timrov, Sophie Beck +1
The predictive accuracy of popular extensions to density-functional theory (DFT) such as DFT+U and DFT plus dynamical mean-field theory (DFT+DMFT) hinges on using realistic values…
Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
Xing Wang, Edan Bainglass, Miki Bonacci +23
Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software…
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…
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+…
Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
Alberto Carta, Anwesha Panda, Claude Ederer
Calculations combining density functional theory (DFT) and dynamical mean-field theory (DMFT) for transition metal (TM) oxides and similar compounds usually focus on improving the…