Publication
Hallmarks of Hunds coupling in the Mott insulator Ca2RuO4
Publications associées (69)
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 Soc2024Machine-learning the electronic density of states: electronic properties without quantum mechanics
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...
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 SOC2023Spinor GW /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance
Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density- ...
AMER PHYSICAL SOC2022Level statistics of the one-dimensional ionic Hubbard model
In this paper we analyze the spectral level statistics of the one-dimensional ionic Hubbard model, the Hubbard model with an alternating on-site potential. In particular, we focus on the statistics of the gap ratios between consecutive energy levels. This ...
2022Correlating chemical and electronic states from quantitative photoemission electron microscopy of transition-metal dichalcogenide heterostructures
Andras Kis, Dumitru Dumcenco, Olivier Renault, Dmitrii Unuchek, Hokwon Kim, Nicolas Chevalier
Vertical heterostructures of MoS2 and WSe2 layers are studied by spectroscopic photoemission electron microscopy as an effective technique for correlating chemical and electronic states at the micrometer scale. Element-specific, surface-sensitive images re ...
2021Electronic Structure of Water from Koopmans-Compliant Functionals
Alfredo Pasquarello, Nicola Marzari, Nicola Colonna, Wei Chen, Ngoc Linh Nguyen
Obtaining a precise theoretical description of the spectral properties of liquid water poses challenges for both molecular dynamics (MD) and electronic structure methods. The lower computational cost of the Koopmans-compliant functionals with respect to Gr ...
2021Weakness of Correlation Effect Manifestation in BaNi2As2: An ARPES and LDA plus DMFT Study
The electronic spectral function of BaNi2As2 is investigated using both angle-resolved photoemission spectroscopy (ARPES) and a combined computational scheme of local density approximation and dynamical mean-field theory (LDA + DMFT). In contrast to the we ...
AMER CHEMICAL SOC2021Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
Nicola Marzari, Iurii Timrov, Matteo Cococcioni
The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently introduced approach based on density-fu ...
AMER PHYSICAL SOC2021Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe
Majed Chergui, Marco Grioni, Arnaud Magrez, Helmuth Berger, Philippe Bugnon, Alberto Crepaldi, Luca Moreschini, Simon Karl Moser, Gianmarco Gatti, Serhii Polishchuk
In nodal-line semimetals, linearly dispersing states form Dirac loops in the reciprocal space with a high degree of electron-hole symmetry and a reduced density of states near the Fermi level. The result is reduced electronic screening and enhanced correla ...
2020