Cover Image

Materials Database from All-electron Hybrid Functional DFT Calculations

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Nair, Akhil S., Foppa, Lucas, Scheffler, Matthias
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

Materials-Discovery Workflows Guided by Symbolic Regression: Identifying Acid-Stable Oxides for Electrocatalysis
by: Nair, Akhil S., et al.
Published: (2024)

Unveiling the Core of Materials Properties via SISSO and Sensitivity Analysis
by: Foppa, Lucas, et al.
Published: (2026)

A Critical Examination of Active Learning Workflows in Materials Science
by: Nair, Akhil S., et al.
Published: (2026)

Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups
by: Foppa, Lucas, et al.
Published: (2024)

Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
by: Kokott, Sebastian, et al.
Published: (2024)

Carrier Mobility of Strongly Anharmonic Materials from First Principles
by: Quan, Jingkai, et al.
Published: (2024)

Switchable polarization in non-ferroelectric SrTiO$_3$
by: Aggoune, Wahib, et al.
Published: (2025)

Efficient Computation of the Long-Range Exact Exchange using an Extended Screening Function
by: Kokott, Sebastian, et al.
Published: (2025)

FF7: A Code Package for High-throughput Calculations and Constructing Materials Database
by: Ma, Tiancheng, et al.
Published: (2025)

Calculation of Elastic Constants of UO$_2$ using the Hubbard-Corrected Density-Functional Theory DFT+U
by: Payami, Mahmoud, et al.
Published: (2025)

Dielectric-Dependent Range-Separated Hybrid Functional Calculations for Metal Oxides
by: Zhan, Jiawei, et al.
Published: (2025)

Deep-Learning Database of Density Functional Theory Hamiltonians for Twisted Materials
by: Bao, Ting, et al.
Published: (2024)

Accelerating the Training and Improving the Reliability of Machine-Learned Interatomic Potentials for Strongly Anharmonic Materials through Active Learning
by: Kang, Kisung, et al.
Published: (2024)

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

Database of Tensorial Optical and Transport Properties of Materials From the Wannier Function Method
by: Fang, Zhenyao, et al.
Published: (2025)

User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces
by: Mattoso, Samuel, et al.
Published: (2025)

Temperature-dependent Electronic Spectral Functions from Band-Structure Unfolding
by: Quan, Jingkai, et al.
Published: (2024)

Efficient Band Structure Unfolding with Atom-centered Orbitals: General Theory and Application
by: Quan, Jingkai, et al.
Published: (2025)

Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals
by: Box, Connor L., et al.
Published: (2025)

Magnetic Structures Database from Symmetry-aided High-Throughput Calculations
by: Zhou, Hanjing, et al.
Published: (2026)

Light-Metal Functionalized Boron Monoxide Monolayers as Efficient Hydrogen Storage Material: Insights from DFT Simulations
by: Othman, Wael, et al.
Published: (2024)

pyRMG: A Framework for High-Throughput, Large-Cell DFT Calculations on Supercomputers
by: Morelock, R. J., et al.
Published: (2025)

Theoretical limits of electron and hole doping in single layer graphene from DFT calculations
by: Ciszewski, Dawid, et al.
Published: (2025)

Framework for Electrochemical & Electrical Energy Storage Materials Database
by: Sarky, Vinod, et al.
Published: (2025)

Calculating Magnetic Properties of Two-Dimensional Materials for Memory Applications
by: Akanda, Md Rakibul Karim, et al.
Published: (2024)

Accurate DFT Simulation of Complex Functional Materials: Synergistic Enhancements Achieved by SCAN meta-GGA
by: Ke, Da, et al.
Published: (2024)

Variational Calculations of the Excited States of the Charged NV-center in Diamond Using a Hybrid Functional
by: Sun, Lei, et al.
Published: (2025)

Implementation and application of a DFT$+U$$+V$ approach within the all-electron FLAPW method
by: Beida, Wejdan, et al.
Published: (2025)

Study of the structural and electronic properties of the Heusler Co2FeGe alloy by DFT approach
by: Jamraoui, A., et al.
Published: (2025)

Relativistic effects in the study of structure and electronic properties of UO$_2$ within DFT+U method
by: Payami, Mahmoud, et al.
Published: (2022)

The Northeast Materials Database for Magnetic Materials
by: Itani, Suman, et al.
Published: (2024)

GPTArticleExtractor: An Automated Workflow for Magnetic Material Database Construction
by: Zhang, Yibo, et al.
Published: (2024)

Symmetry Relation Database and Its Application to Ferroelectric Materials Discovery
by: Zhu, Qiang, et al.
Published: (2022)

Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
by: Bi, Sheng, et al.
Published: (2024)

Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations
by: Mitoli, Davide, et al.
Published: (2024)

Pseudopotentials for Orbital-Free DFT: Capturing Nonlocality and Correcting Functional Approximants
by: Rios-Vargas, Valeria, et al.
Published: (2025)

Design of Amine-Functionalized Materials for Direct Air Capture Using Integrated High-Throughput Calculations and Machine Learning
by: Davis, Megan C., et al.
Published: (2024)

Engineering the electronic structure of TiO$_2$ by transition metal doping: A First Principles DFT Study
by: Mishra, Vikash, et al.
Published: (2026)

New investigation of the electronic and structural properties of (Mg,Ti)-doped and co-doped ZnO structures: A DFT and DFT+U study
by: Ahmedbowba, Sidi, et al.
Published: (2025)

A High-Quality Thermoelectric Material Database with Self-Consistent ZT Filtering
by: Ryu, Byungki, et al.
Published: (2025)