Imagen de Portada

Meta-Generalized-Gradient Approximation made Magnetic

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Desmarais, Jacques K., Erba, Alessandro, Vignale, Giovanni, Pittalis, Stefano
Formato:	Preprint
Publicado:	2024
Materias:	Materials Science Atomic and Molecular Clusters Chemical Physics Computational Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Physical spin torques from exactly constrained exchange-correlation torques
por: Desmarais, Jacques K., et al.
Publicado: (2025)

Spherical to Cartesian Coordinates Transformation for Solid Harmonics Revisited
por: Ribaldone, Chiara, et al.
Publicado: (2024)

Comprehensive Molecular Representation from Equivariant Transformer
por: Tao, Nianze, et al.
Publicado: (2023)

Electron localization function for non-collinear spins
por: Desmarais, Jacques K., et al.
Publicado: (2024)

Generalized Kohn-Sham Approach for the Electronic Band Structure of Spin-Orbit Coupled Materials
por: Desmarais, Jacques K., et al.
Publicado: (2023)

Electron-Photon Exchange-Correlation Approximation for QEDFT
por: Lu, I-Te, et al.
Publicado: (2024)

Complete insensitivity to ab initio data -- A new perspective on modeling collision-induced absorption of noble gas atoms
por: Chandran, Nikhila Ambika, et al.
Publicado: (2025)

An Update to Isomers of Rydberg Excitations in Argon Clusters
por: Dhiman, Mukul, et al.
Publicado: (2024)

Insights into Polymer Electrolyte Stability and Reaction Pathways: A first-principle calculations study
por: Zhour, Kazem, et al.
Publicado: (2024)

Flexibility and regularity of the hydration structure of a sodium ion. Nonempirical insight
por: Novakovskaya, Yulia V.
Publicado: (2021)

Compound-tunable embedding potential method to model local electronic excitations on $f$-element ions in solids: Pilot relativistic coupled cluster study of Ce and Th impurities in yttrium orthophosphate, YPO$_4$
por: Oleynichenko, Alexander V., et al.
Publicado: (2023)

σ/π character of H-bonding in water clusters
por: Bedniakov, Aleksandr S., et al.
Publicado: (2024)

Theoretical Study of C36 and O@C36 Fullerene Isomers with (C1, C2, Cs, D2, D3h) symmetries: Geometry Optimization, Electrical Properties and Spectroscopic Analysis
por: Aljneed, Fouad, et al.
Publicado: (2026)

Development of an eReaxFF Force Field for BZY20 Solid Oxide Electrocatalysis
por: Hossain, Md Jamil, et al.
Publicado: (2023)

Metallic solid-state hydrogen storage crystals achieved through chemical precompression under ambient conditions
por: Liu, Baiqiang, et al.
Publicado: (2025)

3-Aminopropanol: polymolecular structures that determine unique solvation motifs
por: Novakovskaya, Yulia V.
Publicado: (2021)

Quantum Spin-1/2 Rings Built from [2]Triangulene Molecular Units
por: Li, Can, et al.
Publicado: (2026)

Tuning electronic and optical properties of 2D polymeric C$_{60}$ by stacking two layers
por: Shearsby, Dylan, et al.
Publicado: (2024)

Smallest [5,6]fullerene as building blocks for 2D networks with superior stability and enhanced photocatalytic performance
por: Wu, Jiaqi, et al.
Publicado: (2024)

Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: theory, implementation, and role of the Green's function second-order exchange for intermolecular interactions
por: Pokhilko, Pavel, et al.
Publicado: (2024)

Exploring Quantum Active Learning for Materials Design and Discovery
por: Lourenço, Maicon Pierre, et al.
Publicado: (2024)

Symmetry-induced magnetism in fullerene monolayers
por: Wu, Jiaqi, et al.
Publicado: (2025)

Franck-Condon Simulation of Vibrationally-Resolved X-ray Spectra for Diatomic Systems: Validation of Harmonic Approximation and Density Functional Theory
por: Zhang, Lu, et al.
Publicado: (2023)

Altermagnetic Shastry-Sutherland fullerene networks
por: Wu, Jiaqi, et al.
Publicado: (2025)

Negative and positive anisotropic thermal expansion in 2D fullerene networks
por: Shaikh, Armaan, et al.
Publicado: (2025)

Temperature-dependent photoionization thresholds of alkali-metal nanoparticles reveal thermal expansion and the melting transition
por: Haridy, Abdelrahman O., et al.
Publicado: (2026)

Photoionization of temperature-controlled nanoparticles in a beam: Accurate and efficient determination of ionization energies and work functions
por: Sheekhoon, Atef A., et al.
Publicado: (2026)

Isotope effect in the work function of lithium
por: Sheekhoon, Atef A., et al.
Publicado: (2026)

Optical cycling in charged complexes with Ra-N bonds
por: Isaev, Timur, et al.
Publicado: (2023)

SCULPT: An Interactive Machine Learning Platform for Analyzing Multi-Particle Coincidence Data from Cold Target Recoil Ion Momentum Spectroscopy
por: Daoud, Hazem, et al.
Publicado: (2025)

The $a^3Σ^+$ state of KCs revisited: hyperfine structure analysis and potential refinement
por: Krumins, V., et al.
Publicado: (2022)

Ab initio study of electronic states and radiative properties of the AcF molecule
por: Skripnikov, Leonid V., et al.
Publicado: (2023)

Magnetic deflection of high-spin sodium dimers formed on helium nanodroplets
por: Villers, Thomas H., et al.
Publicado: (2025)

Accelerated "on-the-fly" coupled-cluster path-integral molecular dynamics: Impact of nuclear quantum effects on an asymmetric proton
por: Spura, Thomas, et al.
Publicado: (2026)

Testing Lennard-Jones Clusters for Optimality
por: Kiessling, Michael K. -H.
Publicado: (2023)

Electron Impact Fragmentation Dynamics of Carbonyl Sulfide: A Combined Experimental and Theoretical Study
por: Ghosh, Soumya, et al.
Publicado: (2025)

Accurate Determination of Blackbody Radiation Shifts in a Strontium Molecular Lattice Clock
por: Iritani, B., et al.
Publicado: (2023)

Fluorescence and Relaxation Dynamics of Cesium in Argon Matrices: Multiple Trapping Sites and Host-Guest Interactions
por: Lahs, S., et al.
Publicado: (2026)

Direct three-body atom recombination: halogen atoms
por: Koots, Rian, et al.
Publicado: (2025)

Study of low-energy electron-induced dissociation of 1-Propanol
por: Ghosh, Soumya, et al.
Publicado: (2025)