Copertina

Acceleration of shell DFT-1/2 in high-throughput calculations via cutoff radii prediction

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Xie, Shanzhong, Xue, Kan-Hao, Zhou, Zijian, Miao, Xiangshui
Natura:	Preprint
Pubblicazione:	2025
Soggetti:	Materials Science Computational Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

On the self-consistency of DFT-1/2
di: Cui, Hanli, et al.
Pubblicazione: (2022)

The occupation dependent DFT-1/2 method
di: Yang, Shengxin, et al.
Pubblicazione: (2025)

Shell DFT-1/2 method towards engineering accuracy for semiconductors: GGA versus LDA
di: Cui, Hanli, et al.
Pubblicazione: (2022)

Reproducibility of high-throughput density-functional-theory calculations
di: Lu, Chenxi, et al.
Pubblicazione: (2025)

Improved self-energy correction method for accurate and efficient band structure calculation
di: Xue, Kan-Hao, et al.
Pubblicazione: (2017)

High-efficiency computational methodologies for electronic properties and structural characterization of Ge-Sb-Te based phase change materials
di: Xie, Shanzhong, et al.
Pubblicazione: (2025)

TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
di: Nakano, Kousuke, et al.
Pubblicazione: (2023)

Thermodynamical study of N$_2$ clathrate hydrate from DFT calculations
di: Martin-Gondre, L., et al.
Pubblicazione: (2025)

On the material genome of wurtzite ferroelectrics
di: Zhou, Zijian, et al.
Pubblicazione: (2024)

DFT calculations of magnetocrystalline anisotropy energy with fixed spin moment
di: Snarski-Adamski, Justyn, et al.
Pubblicazione: (2026)

High-throughput superconducting $T_{\mathrm{c}}$ predictions through density of states rescaling
di: Bozier, Kieran, et al.
Pubblicazione: (2025)

High-throughput discovery of metal oxides with high thermoelectric performance via interpretable feature engineering on small data
di: Ma, Shengluo, et al.
Pubblicazione: (2024)

CEMP: a platform unifying high-throughput online calculation, databases and predictive models for clean energy materials
di: Wang, Jifeng, et al.
Pubblicazione: (2025)

Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals
di: Maździarz, Marcin
Pubblicazione: (2024)

Designing wake-up free ferroelectric capacitors based on the $\mathrm{HfO_2/ZrO_2}$ superlattice structure
di: Bai, Na, et al.
Pubblicazione: (2022)

High-throughput screening of Weyl semimetals
di: Grassano, Davide, et al.
Pubblicazione: (2023)

Hafnia for analog memristor: Influence of stoichiometry and crystalline structure
di: Li, Li-Heng, et al.
Pubblicazione: (2022)

Efficiency of band edge optical transitions of 2D monolayer materials: A high-throughput computational study
di: Gómez-Bastidas, A. F., et al.
Pubblicazione: (2024)

Effect of Hubbard U corrections on the electronic and magnetic properties of 2D materials: A high-throughput study
di: Pakdel, Sahar, et al.
Pubblicazione: (2024)

Automated High-throughput Organic Crystal Structure Prediction via Population-based Sampling
di: Zhu, Qiang, et al.
Pubblicazione: (2024)

An accurate DFT-1/2 approach for shallow defect states: Efficient calculation of donor binding energies in silicon
di: Claes, Joshua, et al.
Pubblicazione: (2025)

High-throughput Discovery of Anti-gap Semiconductors
di: Xiang, Zeyu, et al.
Pubblicazione: (2025)

Phase transitions in typical fluorite-type ferroelectrics
di: Yu, Heng, et al.
Pubblicazione: (2024)

Coercivity influence of nanostructure in SmCo-1:7 magnets: Machine learning of high-throughput micromagnetic data
di: Yang, Yangyiwei, et al.
Pubblicazione: (2024)

Machine learning assisted high throughput prediction of moiré materials
di: Kaplan, Daniel, et al.
Pubblicazione: (2025)

Accelerating point defect photo-emission calculations with machine learning interatomic potentials
di: Sharma, Kartikeya, et al.
Pubblicazione: (2025)

Advancing excited-state simulations for TADF emitters: An eXtended Tight-Binding framework for high-throughput screening and design
di: Njafa, Jean-Pierre Tchapet, et al.
Pubblicazione: (2025)

Accelerating the Discovery of Materials with Expected Thermal Conductivity via a Synergistic Strategy of DFT and Interpretable Deep Learning
di: Zeng, Yuxuan, et al.
Pubblicazione: (2024)

Maximizing the magnetic anisotropy of Dy complexes by fine tuning organic ligands: A systematic multireference high-throughput exploration of over 30k molecules
di: Frangoulis, Lion, et al.
Pubblicazione: (2026)

Impact of Zr substitution on the electronic structure of ferroelectric hafnia
di: Huang, Jinhai, et al.
Pubblicazione: (2023)

Ab initio simulation of $\mathrm{Ta_2O_5}$: A high symmetry ground state phase with application to interface calculation
di: Yuan, Jun-Hui, et al.
Pubblicazione: (2018)

Achieving high-temperature ferromagnetism by means of magnetic ions dimerization
di: Feng, Panjun, et al.
Pubblicazione: (2022)

High-throughput screening and mechanistic insights into solid acid proton conductors
di: Hänseroth, Jonas, et al.
Pubblicazione: (2026)

Identifying Direct Bandgap Silicon Structures with High-throughput Search and Machine Learning Methods
di: Wang, Rui, et al.
Pubblicazione: (2024)

Accelerating material melting temperature predictions by implementing machine learning potentials in the SLUSCHI package
di: CampBell, Audrey, et al.
Pubblicazione: (2024)

Pseudopotentials, an overlooked source and remedy of DFT errors
di: Ye, Kuiyu, et al.
Pubblicazione: (2025)

Guidelines for accurate and efficient calculations of mobilities in two-dimensional materials
di: Zhou, Jiaqi, et al.
Pubblicazione: (2024)

Accelerating finite-element-based projector augmented-wave density functional theory calculations with scalable GPU-centric computational methods
di: Ramakrishnan, Kartick, et al.
Pubblicazione: (2026)

Stress-driven dynamic evolution of core-shell structured cavities with H and He in BCC-Fe under fusion conditions
di: Wang, Jin, et al.
Pubblicazione: (2026)

Nudged elastic band calculations of stacking and dislocation pathways in diamond
di: Chi, Chunxia, et al.
Pubblicazione: (2025)