Saved in:
| Main Authors: | Fedrigucci, Andrea, Marzari, Nicola, Ricci, Paolo |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2407.00858 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
First-principles screening of materials with extreme effective masses
by: Błazucki, Szymon, et al.
Published: (2025)
by: Błazucki, Szymon, et al.
Published: (2025)
High-throughput screening of Weyl semimetals
by: Grassano, Davide, et al.
Published: (2023)
by: Grassano, Davide, et al.
Published: (2023)
Electrostatic interactions in atomistic and machine-learned potentials for polar materials
by: Monacelli, Lorenzo, et al.
Published: (2024)
by: Monacelli, Lorenzo, et al.
Published: (2024)
Functional theory of the occupied spectral density
by: Ferretti, Andrea, et al.
Published: (2025)
by: Ferretti, Andrea, et al.
Published: (2025)
Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals
by: Chiarotti, Tommaso, et al.
Published: (2023)
by: Chiarotti, Tommaso, et al.
Published: (2023)
On Green's function embedding using sum-over-pole representations
by: Ferretti, Andrea, et al.
Published: (2023)
by: Ferretti, Andrea, et al.
Published: (2023)
Predicting electronic screening for fast Koopmans spectral functional calculations
by: Schubert, Yannick, et al.
Published: (2024)
by: Schubert, Yannick, et al.
Published: (2024)
Dynamical Hubbard approach to correlated materials: the case of transition-metal monoxides
by: Caserta, Mario, et al.
Published: (2025)
by: Caserta, Mario, et al.
Published: (2025)
Teaching oxidation states to neural networks
by: Malica, Cristiano, et al.
Published: (2024)
by: Malica, Cristiano, et al.
Published: (2024)
Ion Sieving in Two-Dimensional Membranes from First Principles
by: Bonnet, Nicéphore, et al.
Published: (2024)
by: Bonnet, Nicéphore, et al.
Published: (2024)
Automated all-functionals infrared and Raman spectra
by: Bastonero, Lorenzo, et al.
Published: (2023)
by: Bastonero, Lorenzo, et al.
Published: (2023)
Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
by: Binci, Luca, et al.
Published: (2024)
by: Binci, Luca, et al.
Published: (2024)
Searching for the thinnest metallic wire
by: Cignarella, Chiara, et al.
Published: (2023)
by: Cignarella, Chiara, et al.
Published: (2023)
Novel fast Li-ion conductors for solid-state electrolytes from first-principles
by: Thakur, Tushar Singh, et al.
Published: (2026)
by: Thakur, Tushar Singh, et al.
Published: (2026)
Phonon collisional broadening and heat transport beyond the Boltzmann equation
by: Di Lucente, Enrico, et al.
Published: (2026)
by: Di Lucente, Enrico, et al.
Published: (2026)
A unified quantum framework for electrons and ions: The self-consistent harmonic approximation on a neural network curved manifold
by: Monacelli, Lorenzo, et al.
Published: (2024)
by: Monacelli, Lorenzo, et al.
Published: (2024)
The type-I antiferromagnetic Weyl semimetal InMnTi$_2$
by: Grassano, Davide, et al.
Published: (2022)
by: Grassano, Davide, et al.
Published: (2022)
Accurate and efficient protocols for high-throughput first-principles materials simulations
by: Nascimento, Gabriel de Miranda, et al.
Published: (2025)
by: Nascimento, Gabriel de Miranda, et al.
Published: (2025)
Carrier mobilities and electron-phonon interactions beyond DFT
by: Poliukhin, Aleksandr, et al.
Published: (2025)
by: Poliukhin, Aleksandr, et al.
Published: (2025)
Dynamical pseudopotentials
by: Quinzi, Matteo, et al.
Published: (2026)
by: Quinzi, Matteo, et al.
Published: (2026)
Exploring the magnetic landscape of easily-exfoliable two-dimensional materials
by: Haddadi, Fatemeh, et al.
Published: (2025)
by: Haddadi, Fatemeh, et al.
Published: (2025)
Spectral Operator Representations
by: Zadoks, Austin, et al.
Published: (2024)
by: Zadoks, Austin, et al.
Published: (2024)
Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO$_2$ polymorphs
by: Stojkovic, Marija, et al.
Published: (2024)
by: Stojkovic, Marija, et al.
Published: (2024)
Self-consistent dynamical Hubbard functional for correlated solids
by: Chiarotti, Tommaso, et al.
Published: (2025)
by: Chiarotti, Tommaso, et al.
Published: (2025)
optimade-maker: Automated generation of interoperable materials APIs from static datasets
by: Eimre, Kristjan, et al.
Published: (2026)
by: Eimre, Kristjan, et al.
Published: (2026)
First-principles phonon physics using the Pheasy code
by: Lin, Changpeng, et al.
Published: (2025)
by: Lin, Changpeng, et al.
Published: (2025)
First-principles characterization of thermal conductivity in LaPO4-based alloys
by: Pazhedath, Anees, et al.
Published: (2023)
by: Pazhedath, Anees, et al.
Published: (2023)
The thermodynamics of CaSiO3 in Earth's lower mantle
by: Shin, Yongjoong, et al.
Published: (2024)
by: Shin, Yongjoong, et al.
Published: (2024)
Quasiparticle effects and strong excitonic features in exfoliable 1D semiconducting materials
by: Grillo, Simone, et al.
Published: (2025)
by: Grillo, Simone, et al.
Published: (2025)
Extreme anharmonicity and thermal contraction of 1D wires
by: Cignarella, Chiara, et al.
Published: (2025)
by: Cignarella, Chiara, et al.
Published: (2025)
Spin fluctuations steer the electronic behavior in the FeSb$_{3}$ skutterudite
by: Di Lucente, Enrico, et al.
Published: (2025)
by: Di Lucente, Enrico, et al.
Published: (2025)
Machine Learning the Energetics of Electrified Solid/Liquid Interfaces
by: Bergmann, Nicolas, et al.
Published: (2025)
by: Bergmann, Nicolas, et al.
Published: (2025)
Orbital-resolved DFT+U for molecules and solids
by: Macke, Eric, et al.
Published: (2023)
by: Macke, Eric, et al.
Published: (2023)
Direct observation of strain and confinement shaping the hole subbands of Ge quantum wells
by: Della Valle, Enrico, et al.
Published: (2026)
by: Della Valle, Enrico, et al.
Published: (2026)
Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement
by: Jiang, Yuhao, et al.
Published: (2025)
by: Jiang, Yuhao, et al.
Published: (2025)
On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS$_3$ and CrI$_3$
by: Haddadi, Fatemeh, et al.
Published: (2023)
by: Haddadi, Fatemeh, et al.
Published: (2023)
Enhanced nuclear fusion in the sub-keV energy regime
by: Karahadian, Micah. E., et al.
Published: (2025)
by: Karahadian, Micah. E., et al.
Published: (2025)
Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
by: de Mestral, Virginie, et al.
Published: (2025)
by: de Mestral, Virginie, et al.
Published: (2025)
Machine learning Hubbard parameters with equivariant neural networks
by: Uhrin, Martin, et al.
Published: (2024)
by: Uhrin, Martin, et al.
Published: (2024)
Beyond geometrical screening in predicting two-dimensional materials
by: Ono, Shota
Published: (2026)
by: Ono, Shota
Published: (2026)
Similar Items
-
First-principles screening of materials with extreme effective masses
by: Błazucki, Szymon, et al.
Published: (2025) -
High-throughput screening of Weyl semimetals
by: Grassano, Davide, et al.
Published: (2023) -
Electrostatic interactions in atomistic and machine-learned potentials for polar materials
by: Monacelli, Lorenzo, et al.
Published: (2024) -
Functional theory of the occupied spectral density
by: Ferretti, Andrea, et al.
Published: (2025) -
Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals
by: Chiarotti, Tommaso, et al.
Published: (2023)