Reliable Density Functional Theory Predictions of Bandgaps for Materials
Fuente:
arXiv
Saved in:
| Main Authors: | Lu, Chenxi, Li, Musen, Ford, Michael J., Kobayashi, Rika, Amos, Roger, Reimers, Jeffrey R. |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Optimizing Data Extraction from Materials Science Literature: A Study of Tools Using Large Language Models
by: Ning, Wenkai, et al.
Published: (2025)
by: Ning, Wenkai, et al.
Published: (2025)
Reproducibility of high-throughput density-functional-theory calculations
by: Lu, Chenxi, et al.
Published: (2025)
by: Lu, Chenxi, et al.
Published: (2025)
Re-refinement of the structure of the planar hexagonal phase of ZnO nanocrystals
by: Li, Musen, et al.
Published: (2025)
by: Li, Musen, et al.
Published: (2025)
Significance of the dispersion force for ferroelectric switching in ZnO and related materials
by: Zhang, Lingyao, et al.
Published: (2026)
by: Zhang, Lingyao, et al.
Published: (2026)
Addressing Ill-conditioning in Density Functional Theory for Reliable Machine Learning
by: Arnstein, L., et al.
Published: (2026)
by: Arnstein, L., et al.
Published: (2026)
DeePAW: A universal machine learning model for orbital-free ab initio calculations
by: Su, Tianhao, et al.
Published: (2026)
by: Su, Tianhao, et al.
Published: (2026)
Deep-Learning Database of Density Functional Theory Hamiltonians for Twisted Materials
by: Bao, Ting, et al.
Published: (2024)
by: Bao, Ting, et al.
Published: (2024)
Chemical control of polymorphism and ferroelectricity in PbTiO3 and SrTiO3 monolayers and bilayers
by: Xu, Shaowen, et al.
Published: (2025)
by: Xu, Shaowen, et al.
Published: (2025)
Enhancement of Luminescence from Lanthanide Metal–Organic Frameworks by Ytterbium and Calcium Doping: Application to Photonic Barcodes and Fingerprint Detection
by: Jiabo Chen, et al.
Published: (2024)
by: Jiabo Chen, et al.
Published: (2024)
Integrating Density Functional Theory with Deep Neural Networks for Accurate Voltage Prediction in Alkali-Metal-Ion Battery Materials
by: Hossain, Sk Mujaffar, et al.
Published: (2025)
by: Hossain, Sk Mujaffar, et al.
Published: (2025)
DREAMS: Density Functional Theory Based Research Engine for Agentic Materials Simulation
by: Wang, Ziqi, et al.
Published: (2025)
by: Wang, Ziqi, et al.
Published: (2025)
Machine Learning-Enhanced Design of Lead-Free Halide Perovskite Materials Using Density Functional Theory
by: Kumar, Upendra, et al.
Published: (2024)
by: Kumar, Upendra, et al.
Published: (2024)
Variational Density Functional Perturbation Theory for Metals
by: Gonze, Xavier, et al.
Published: (2024)
by: Gonze, Xavier, et al.
Published: (2024)
Spin-polarized Energy Density Method from Spin-Density Functional Theory
by: Dan, Yang, et al.
Published: (2026)
by: Dan, Yang, et al.
Published: (2026)
Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals
by: Box, Connor L., et al.
Published: (2025)
by: Box, Connor L., et al.
Published: (2025)
Kolmogorov-Arnold Networks in Thermoelectric Materials Design
by: Fronzi, Marco, et al.
Published: (2025)
by: Fronzi, Marco, et al.
Published: (2025)
Density-Functional Theory and Triply-Periodic Minimal Surfaces
by: Yin, Mengdi, et al.
Published: (2025)
by: Yin, Mengdi, et al.
Published: (2025)
A Snapshot of Time-Dependent Density-Functional Theory
by: Ullrich, Carsten A.
Published: (2025)
by: Ullrich, Carsten A.
Published: (2025)
Revisiting Phase Transitions of Yttrium: Insights from Density Functional Theory
by: Patel, Paras, et al.
Published: (2025)
by: Patel, Paras, et al.
Published: (2025)
Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory
by: Zhang, Xuan, et al.
Published: (2026)
by: Zhang, Xuan, et al.
Published: (2026)
Ensemble Density-Functional Perturbation Theory: Spatial Dispersion in Metals
by: Zabalo, Asier, et al.
Published: (2024)
by: Zabalo, Asier, et al.
Published: (2024)
Density Functional Theory Analysis of Na3AgO: Assessing its Viability as a Sustainable Material for Solar Energy Applications
by: Kumar, Vipan, et al.
Published: (2025)
by: Kumar, Vipan, et al.
Published: (2025)
Deterministic Realization of Complex Local Strain Fields and Bandgap Profiles in Two-Dimensional Materials
by: Murray, Lottie L., et al.
Published: (2026)
by: Murray, Lottie L., et al.
Published: (2026)
Prediction of Magnetic State of UO2 within Hubbard-corrected Density-Functional Theory: A self-consistent approach
by: Payami, Mahmoud
Published: (2023)
by: Payami, Mahmoud
Published: (2023)
Prediction of NMR Parameters and geometry in 133Cs-containing compounds using Density Functional Theory
by: Manukovsky, Nurit, et al.
Published: (2024)
by: Manukovsky, Nurit, et al.
Published: (2024)
Perspective on Moreau-Yosida Regularization in Density-Functional Theory
by: Penz, Markus, et al.
Published: (2025)
by: Penz, Markus, et al.
Published: (2025)
Functional and Density-Driven Errors in Density Functional Theory: Quantum Monte Carlo Benchmarks for Solids
by: Aouina, Ayoub, et al.
Published: (2026)
by: Aouina, Ayoub, et al.
Published: (2026)
Investigation of Nitrogen Doped Barium Zirconate Using Density Functional Theory
by: Ahmad, Iftkhar
Published: (2024)
by: Ahmad, Iftkhar
Published: (2024)
Predictive Mixing for Density Functional Theory (and other Fixed-Point Problems)
by: Marks, Laurence
Published: (2021)
by: Marks, Laurence
Published: (2021)
Density Functional Theory Study of Surface Stability and Phase Diagram of Orthorhombic CsPbI3
by: Li, Kejia, et al.
Published: (2024)
by: Li, Kejia, et al.
Published: (2024)
Neural-network Density Functional Theory Based on Variational Energy Minimization
by: Li, Yang, et al.
Published: (2024)
by: Li, Yang, et al.
Published: (2024)
Physics Aware Representation Learning on Electronic Charge Density for Materials Property Prediction
by: Kumar, Kammampati Sai, et al.
Published: (2026)
by: Kumar, Kammampati Sai, et al.
Published: (2026)
Quantum Theory of Functionally Graded Materials
by: Landry, Michael J., et al.
Published: (2026)
by: Landry, Michael J., et al.
Published: (2026)
Phonon, Infrared and Raman Spectra of LiGa5O8 from Density Functional Perturbation Theory
by: Sadman, Sarker Md., et al.
Published: (2025)
by: Sadman, Sarker Md., et al.
Published: (2025)
Machine Learning for Improved Density Functional Theory Thermodynamics
by: Simak, Sergei I., et al.
Published: (2025)
by: Simak, Sergei I., et al.
Published: (2025)
Noise Reduction of Stochastic Density Functional Theory for Metals
by: Vu, Jake P., et al.
Published: (2024)
by: Vu, Jake P., et al.
Published: (2024)
Probing Materials Knowledge in LLMs: From Latent Embeddings to Reliable Predictions
by: Venugopal, Vineeth, et al.
Published: (2026)
by: Venugopal, Vineeth, et al.
Published: (2026)
Density Functional Theory Analysis that Explains the Volume Expansion in Prelithiated Silicon Nanowires
by: Boone, Donald C.
Published: (2024)
by: Boone, Donald C.
Published: (2024)
Performance of Exchange-Correlation Approximations to Density-Functional Theory for Rare-earth Oxides
by: Caucci, Mary Kathleen, et al.
Published: (2024)
by: Caucci, Mary Kathleen, et al.
Published: (2024)
First-Principles Theory of Chirality-Induced Spin Selectivity at Molecule-Metal Interfaces in Photoemission
by: Afugu, Amos, et al.
Published: (2026)
by: Afugu, Amos, et al.
Published: (2026)
Similar Items
-
Optimizing Data Extraction from Materials Science Literature: A Study of Tools Using Large Language Models
by: Ning, Wenkai, et al.
Published: (2025) -
Reproducibility of high-throughput density-functional-theory calculations
by: Lu, Chenxi, et al.
Published: (2025) -
Re-refinement of the structure of the planar hexagonal phase of ZnO nanocrystals
by: Li, Musen, et al.
Published: (2025) -
Significance of the dispersion force for ferroelectric switching in ZnO and related materials
by: Zhang, Lingyao, et al.
Published: (2026) -
Addressing Ill-conditioning in Density Functional Theory for Reliable Machine Learning
by: Arnstein, L., et al.
Published: (2026)