171 citations · 457 across the 18 of their papers we have counts for
7 papers · 1 filter
Lattice dynamics of palladium in the presence of electronic correlations
W. H. Appelt, A. Östlin, I. Di Marco +4
We compute the phonon dispersion, density of states, and the Grüneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory…
Theory of -edge spectroscopy of strongly correlated systems
Johann Lüder, Johan Schött, Barbara Brena +6
X-ray absorption spectroscopy measured at the -edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in…
Treatment of 4f states of the rare-earths: the case study of TbN
L. Peters, I. Di Marco, P. Thunström +3
The lattice constant, bulk modulus and shear constant of TbN are calculated by means of density functional theory (DFT) in the local density approximation (LDA) and generalized gra…
The electronic structure of palladium in the presence of many-body effects
A. Östlin, W. H. Appelt, I. Di Marco +6
Including on-site electronic interactions described by the multi-orbital Hubbard model we study the correlation effects in the electronic structure of bulk palladium. We use a comb…
Exchange parameters of strongly correlated materials: extraction from spin-polarised density functional theory plus dynamical mean field theory
Y. O. Kvashnin, O. Grånäs, I. Di Marco +3
In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters () of strongly correlated systems, based on first-principles full-pote…
Correlation effects in total energy of transition metals and related properties
I. Di Marco, J. Minár, S. Chadov +3
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure…