Concept
Hubbard model
Related publications (230)
Orbital-Resolved DFT plus U for Molecules and Solids
Nicola Marzari, Iurii Timrov, Eric Macke
We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...
Amer Chemical Soc2024Automated all-functionals infrared and Raman spectra
Nicola Marzari, Lorenzo Bastonero
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...
Nature Portfolio2024Type-I antiferromagnetic Weyl semimetal InMnTi2
Nicola Marzari, Davide Grassano, Luca Binci
Topological materials have been a main focus of studies in the past decade due to their protected properties that can be exploited for the fabrication of new devices. Among them, Weyl semimetals are a class of topological semimetals with nontrivial linear ...
College Pk2024Pyroresistive response of percolating conductive polymer composites
The pyroresistive response of conductive polymer composites (CPCs) has attracted much interest because of its potential applications in many electronic devices requiring a significant responsiveness to changes in external physical parameters such as temper ...
Amer Physical Soc2024Multi-machine benchmark of the self-consistent 1D scrape-off layer model DIV1D from stagnation point to target with SOLPS-ITER
This paper extends a 1D dynamic physics-based model of the scrape-off layer (SOL) plasma, DIV1D, to include the core SOL and possibly a second target. The extended model is benchmarked on 1D mapped SOLPS-ITER simulations to find input settings for DIV1D th ...
Bristol2024Self-Interaction and Polarons in Density Functional Theory
The electron self-interaction is a long-standing problem in density functional theory and is particularly critical in the description of polarons. Polarons are quasiparticles involving charge localization coupled with self-induced lattice distortions. Sinc ...
EPFL2023Noncollinear DFT plus U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials
The magnetic, noncollinear parametrization of Dudarev's DFT + U method is generalized to fully relativistic ultrasoft pseudopotentials. We present the definition of the DFT + U total energy functional and the calculation of forces and stresses in the case ...
College Pk2023Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals
Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...
EPFL2023Spin, Charge, and ?-Spin Separation in One-Dimensional Photodoped Mott Insulators
We show that effectively cold metastable states in one-dimensional photodoped Mott insulators described by the extended Hubbard model exhibit spin, charge, and q-spin separation. Their wave functions in the large on-site Coulomb interaction limit can be ex ...
AMER PHYSICAL SOC2023Spectral and thermodynamic properties of interacting electrons with dynamical functionals
Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...
EPFL2023