JuLib | Articles & more - {"Quanten-Theorie der Materialien; IAS-1"}

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Bosoni, Emanuele
2024

Nature reviews / Physics, 6 (2024) S. 45-58

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
OpenAccess Restricted

2

Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR *

Gerhorst, Christian-Roman
2024

Electronic structure, 6 (2024) 1, S. 017001 -

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
OpenAccess

3

Software

FLEUR

Wortmann, Daniel
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”

4

Curie Temperature Prediction of Magnetic Heusler Alloys Using Ab-initio Data

Hilgers, Robin
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
OpenAccess

5

Calculation Of Phonon Spectra With The FLAPW Method Using Density Functional Perturbation Theory

Neukirchen, Alexander
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
OpenAccess

6

Magnetic Multilayers: From High-Throughput Ab-initio Calculations to Predictive Machine Learning

Hilgers, Robin
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
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7

Curie Temperature Prediction Models of Magnetic Heusler Alloys Using Machine Learning Methods Based on First-Principles Data From Ab-initio KKR-GF Calculations

Hilgers, Robin
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
OpenAccess

8

Machine Learning-based estimation and explainable artificial intelligence-supported interpretation of the critical temperature from magnetic ab initio Heusler alloys data

Application of Machine-Learning Models and XAI in Materials Science Using Magnetic DFT Data

Hilgers, Robin
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
OpenAccess

9

Dataset

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Bosoni, Emanuele
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”

10

Preprint

Hilgers, Robin
2023

2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
Get full text OpenAccess

11

Preprint

Application of batch learning for boosting high-throughput ab initio success rates and reducing computational effort required using data-driven processes

Hilgers, Robin
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
Get full text OpenAccess

12

Large Scale All-Electron DFT Simulations with FLEUR

Alekseeva, Uliana
2022

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”

13

Software

Data processing for the JuHemd database and ML-training and evaluation scripts

Hilgers, Robin
2022

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”

14

Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets

Redies, Matthias
2022

Frontiers in Materials, 9 (2022) S. 851458

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
OpenAccess

15

Dataset

ML-ready Curie temperatures and descriptors extracted from the JuHemd database

Hilgers, Robin
2022

2022 (2022) S. 174

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”

16

Fast hybrid functionals for large systems in the all-electron full-potential linearized augmented plane-wave method FLEUR

Redies, Matthias
2021

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”

17

Making computational materials science data FAIR

Bröder, Jens
2021

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”

18

Common workflows for computing material properties using different quantum engines

Huber, Sebastiaan P.
2021

npj computational materials, 7 (2021) 1, S. 136

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
OpenAccess

19

Large Scale All-Electron DFT Simulations with FLEUR

Alekseeva, Uliana
2021

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”

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