7.7k citations · 11.7k across the 43 of their papers we have counts for
43 papers
Randomized Block Davidson Eigensolvers for Plane-Wave Density-Functional Theory
Moritz Gubler, Taejun Park, Augustin Bussy +4
Iterative diagonalization is the dominant cost of plane-wave density-functional theory (DFT), with search-space orthogonalization scaling particularly quickly with problem size and…
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…
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…
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…
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…
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…
Orbital-resolved DFT+U for molecules and solids
Eric Macke, Iurii Timrov, Nicola Marzari +1
We present an orbital-resolved extension of the Hubbard correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of e…
Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO
G. Gebreyesus, Lorenzo Bastonero, Michele Kotiuga +2
We present a first-principles study of the low-temperature rhombohedral phase of BaTiO using Hubbard-corrected density-functional theory. By employing density-functional pertur…
On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS and CrI
Fatemeh Haddadi, Edward Linscott, Iurii Timrov +2
Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this approach…
Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide
Pietro Bonfà, Ifeanyi John Onuorah, Franz Lang +9
Magnetostriction drives a rhombohedral distortion in the cubic rock salt antiferromagnet MnO at the Néel temperature K. As an unexpected consequence we show that this d…
Ternary oxides of - and -block metals for photocatalytic solar-to-hydrogen conversion
Simon Gelin, Nicole E. Kirchner-Hall, Rowan R. Katzbaer +13
Oxides containing metals or metalloids from the {\it p}-block of the periodic table ({\it e.g.}, In, Sn, Sb, Pb, Bi) are of technological interest as transparent conductors and lig…
Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials
Iurii Timrov, Michele Kotiuga, Nicola Marzari
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-io…
Hybridization driving distortions and multiferroicity in rare-earth nickelates
Luca Binci, Michele Kotiuga, Iurii Timrov +1
For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, $…
First-principles study of the gap in the spin excitation spectrum of the CrI honeycomb ferromagnet
Tommaso Gorni, Oscar Baseggio, Pietro Delugas +2
The nature of the gap observed at the zone border in the spin-excitation spectrum of CrI quasi-2D single crystals is still controversial. We perform first-principles calculatio…
Pivotal Role of Intersite Hubbard Interactions in Fe-doped -MnO
Ruchika Mahajan, Arti Kashyap, Iurii Timrov
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped -MnO using density-functional theory with ext…
Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals
Iurii Timrov, Francesco Aquilante, Matteo Cococcioni +1
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as we…
HP -- A code for the calculation of Hubbard parameters using density-functional perturbation theory
Iurii Timrov, Nicola Marzari, Matteo Cococcioni
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site and inter-site ) in the framework of DFT+ an…
turboMagnon -- A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
Tommaso Gorni, Oscar Baseggio, Pietro Delugas +2
We introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate spin-wave spectra in soli…
Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method
Oleksandr Motornyi, Nathalie Vast, Iurii Timrov +3
The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the Liouville-Lanczos…
turboEELS -- A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
Iurii Timrov, Nathalie Vast, Ralph Gebauer +1
We introduce turboEELS, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate electron energy loss and in…
Importance of intersite Hubbard interactions in -MnO: A first-principles DFT++ study
Ruchika Mahajan, Iurii Timrov, Nicola Marzari +1
We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite (-MnO) using conventional and extended Hubbard-corrected den…