Cover Image

Comparing Hubbard parameters from linear-response theory and Hartree-Fock-based approach

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Yang, Wooil, Timrov, Iurii, Aquilante, Francesco, Son, Young-Woo
Format:	Preprint
Published:	2025
Subjects:	Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Effects of self-consistent extended Hubbard interactions and spin-orbit couplings on energy bands of semiconductors and topological insulators
by: Yang, Wooil, et al.
Published: (2024)

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

A DFT+$U$+$V$ study of pristine and oxygen-deficient HfO$_2$ with self-consistent Hubbard parameters
by: Yang, Yudi, et al.
Published: (2024)

Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
by: Carta, Alberto, et al.
Published: (2024)

First-principles electron-phonon interactions with self-consistent Hubbard interaction: an application to transparent conductive oxides
by: Yang, Wooil, et al.
Published: (2025)

First-principles study of dielectric properties of ferroelectric perovskite oxides with on-site and inter-site Hubbard interactions
by: Choi, Min Chul, et al.
Published: (2025)

Machine learning Hubbard parameters with equivariant neural networks
by: Uhrin, Martin, et al.
Published: (2024)

First-principles Hubbard parameters with automated and reproducible workflows
by: Bastonero, Lorenzo, et al.
Published: (2025)

Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters
by: Carta, Alberto, 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)

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

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

$G_0W_0$@HF and BSE methods in periodic systems from Hartree-Fock theory: gaussian orbital and density fitting approach
by: Patterson, Charles H.
Published: (2026)

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

A Hartree-Fock Analysis of the Finite Jellium Model
by: Píro, Michael, et al.
Published: (2025)

Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds
by: Warda, Kinga, et al.
Published: (2025)

Transferable empirical pseudopotenials from machine learning
by: Kim, Rokyeon, et al.
Published: (2023)

Facilities and practices for linear response Hubbard parameters U and J in Abinit
by: MacEnulty, Lórien, et al.
Published: (2024)

Self-consistent tight-binding calculations with extended Hubbard interactions in rhombohedral multilayer graphene
by: Lee, Dongkyu, et al.
Published: (2024)

Comparative analysis of methods for calculating Hubbard parameters using cRPA
by: Reddy, Indukuru Ramesh, et al.
Published: (2025)

Update of Hartree--Fock theory for Hubbard-like models
by: Langmann, E., et al.
Published: (2025)

Electronic structures of crystalline and amorphous GeSe and GeSbTe compounds using machine learning empirical pseudopotentials
by: Kang, Sungmo, et al.
Published: (2025)

High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism
by: Moore, Guy C., et al.
Published: (2022)

Super Moiré Domain Tessellations, Sliding Ferroelectricity, and Reconfigurable Quantum Dot Arrays in Twisted Trilayer Hexagonal Boron Nitride
by: Yananose, Kunihiro, et al.
Published: (2025)

Bridging Quantum Chemistry and MaxCut: Classical Performance Guarantees and Quantum Algorithms for the Hartree-Fock Method
by: Ralli, Alexis, et al.
Published: (2025)

Probing Intrinsic Elastic Properties of Multilayer Graphene -- a New Mechanical Constant
by: Hwangbo, Yun, et al.
Published: (2024)

Meta-generalized gradient approximation made in the Hartree gauge
by: Oueis, Yan, et al.
Published: (2026)

Electron charge dynamics and charge separation: A response theory approach
by: Lacombe, Lionel, et al.
Published: (2025)

Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide
by: Bonfà, Pietro, et al.
Published: (2023)

Real-space Hubbard-corrected density functional theory
by: Bhowmik, Sayan, et al.
Published: (2025)

Magnetic Ordering in Moiré Graphene Multilayers from a Continuum Hartree+U Approach
by: Cheung, Christopher T. S., et al.
Published: (2025)

Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve short-range order in amorphous alumina films
by: Gramatte, Simon, et al.
Published: (2024)

Non-linear anomalous Edelstein response at altermagnetic interfaces
by: Trama, Mattia, et al.
Published: (2024)

Data-driven prediction of structure of metal-organic frameworks
by: Yakovenko, Elizaveta, et al.
Published: (2024)

A first-principles linear response theory for open quantum systems and its application to Orbach and direct magnetic relaxation in Ln-based coordination polymers
by: Żychowicz, Mikolaj, et al.
Published: (2026)

Quantum theory of nonlinear phononics
by: Libbi, Francesco, et al.
Published: (2025)

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

Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K
by: Chai, Ziwei, et al.
Published: (2024)

Prediction of Magnetic State of UO2 within Hubbard-corrected Density-Functional Theory: A self-consistent approach
by: Payami, Mahmoud
Published: (2023)

Dynamic Competition Between Hubbard and Superexchange Interactions Selectively Localizes Electrons and Holes Through Polarons
by: Mendes, Jocelyn L., et al.
Published: (2024)