Imagen de Portada

Functional theory of the occupied spectral density

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Ferretti, Andrea, Marzari, Nicola
Formato:	Preprint
Publicado:	2025
Materias:	Materials Science
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals
por: Chiarotti, Tommaso, et al.
Publicado: (2023)

On Green's function embedding using sum-over-pole representations
por: Ferretti, Andrea, et al.
Publicado: (2023)

Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
por: Binci, Luca, et al.
Publicado: (2024)

Self-consistent dynamical Hubbard functional for correlated solids
por: Chiarotti, Tommaso, et al.
Publicado: (2025)

A comprehensive screening of plasma-facing materials for nuclear fusion
por: Fedrigucci, Andrea, et al.
Publicado: (2024)

Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO$_2$ polymorphs
por: Stojkovic, Marija, et al.
Publicado: (2024)

Predicting electronic screening for fast Koopmans spectral functional calculations
por: Schubert, Yannick, et al.
Publicado: (2024)

Electrostatic interactions in atomistic and machine-learned potentials for polar materials
por: Monacelli, Lorenzo, et al.
Publicado: (2024)

Teaching oxidation states to neural networks
por: Malica, Cristiano, et al.
Publicado: (2024)

Ion Sieving in Two-Dimensional Membranes from First Principles
por: Bonnet, Nicéphore, et al.
Publicado: (2024)

Searching for the thinnest metallic wire
por: Cignarella, Chiara, et al.
Publicado: (2023)

Automated all-functionals infrared and Raman spectra
por: Bastonero, Lorenzo, et al.
Publicado: (2023)

Novel fast Li-ion conductors for solid-state electrolytes from first-principles
por: Thakur, Tushar Singh, et al.
Publicado: (2026)

Phonon collisional broadening and heat transport beyond the Boltzmann equation
por: Di Lucente, Enrico, et al.
Publicado: (2026)

First-principles screening of materials with extreme effective masses
por: Błazucki, Szymon, et al.
Publicado: (2025)

High-throughput screening of Weyl semimetals
por: Grassano, Davide, et al.
Publicado: (2023)

The type-I antiferromagnetic Weyl semimetal InMnTi$_2$
por: Grassano, Davide, et al.
Publicado: (2022)

Carrier mobilities and electron-phonon interactions beyond DFT
por: Poliukhin, Aleksandr, et al.
Publicado: (2025)

A unified quantum framework for electrons and ions: The self-consistent harmonic approximation on a neural network curved manifold
por: Monacelli, Lorenzo, et al.
Publicado: (2024)

Dynamical pseudopotentials
por: Quinzi, Matteo, et al.
Publicado: (2026)

Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals
por: Marrazzo, Antimo, et al.
Publicado: (2024)

Spectral Operator Representations
por: Zadoks, Austin, et al.
Publicado: (2024)

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
por: Bonacci, Miki, et al.
Publicado: (2023)

First-principles phonon physics using the Pheasy code
por: Lin, Changpeng, et al.
Publicado: (2025)

First-principles characterization of thermal conductivity in LaPO4-based alloys
por: Pazhedath, Anees, et al.
Publicado: (2023)

The thermodynamics of CaSiO3 in Earth's lower mantle
por: Shin, Yongjoong, et al.
Publicado: (2024)

Machine Learning the Energetics of Electrified Solid/Liquid Interfaces
por: Bergmann, Nicolas, et al.
Publicado: (2025)

Extreme anharmonicity and thermal contraction of 1D wires
por: Cignarella, Chiara, et al.
Publicado: (2025)

Dynamical Hubbard approach to correlated materials: the case of transition-metal monoxides
por: Caserta, Mario, et al.
Publicado: (2025)

Spin fluctuations steer the electronic behavior in the FeSb$_{3}$ skutterudite
por: Di Lucente, Enrico, et al.
Publicado: (2025)

Broken symmetry solutions in one-dimensional lattice models via many-body perturbation theory
por: Quinzi, Matteo, et al.
Publicado: (2024)

Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement
por: Jiang, Yuhao, et al.
Publicado: (2025)

Direct observation of strain and confinement shaping the hole subbands of Ge quantum wells
por: Della Valle, Enrico, et al.
Publicado: (2026)

A density functional theory study of FeAs comparing LDA+U, GGA+U and hybrid functionals
por: Griffin, Sinéad M., et al.
Publicado: (2014)

Orbital-resolved DFT+U for molecules and solids
por: Macke, Eric, et al.
Publicado: (2023)

Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
por: de Mestral, Virginie, et al.
Publicado: (2025)

On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS$_3$ and CrI$_3$
por: Haddadi, Fatemeh, et al.
Publicado: (2023)

Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
por: Santos, Flaviano José dos, et al.
Publicado: (2025)

First-Principles Electron-Phonon Interactions and Polarons in the Parent Cuprate La$_2$CuO$_4$
por: Chang, Benjamin K., et al.
Publicado: (2024)

The Interplay Between Electron Localization, Magnetic Order, and Jahn-Teller Distortion that Dictates LiMnO$_2$ Phase Stability
por: Kam, Ronald L., et al.
Publicado: (2024)