JuLib | Articles & more - {Wortmann, Daniel}

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

“...Wortmann, Daniel...”
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 -

“...Wortmann, Daniel...”
OpenAccess

3

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

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4

Relaxed thin film structures of one, two, and three magnetic 3d transition metal layers on FCC noble-metal substrates based on FLAPW PBE calculations

Hilgers, Robin
2023

“...Wortmann, Daniel...”

5

Conference Presentation

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

“...Wortmann, Daniel...”
OpenAccess

6

Conference Presentation

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

Neukirchen, Alexander
2023

“...Wortmann, Daniel...”
OpenAccess

7

Conference Presentation

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

Hilgers, Robin
2023

“...Wortmann, Daniel...”
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8

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

Bosoni, Emanuele
2023

“...Wortmann, Daniel...”

9

Poster

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

Hilgers, Robin
2023

“...Wortmann, Daniel...”
OpenAccess

10

FLEUR

Wortmann, Daniel
2023

“...Wortmann, Daniel...”

11

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

Code collection for machine learning assisted materials screening in the search for novel half-metallic Heusler alloys

Hilgers, Robin
2023

“...Wortmann, Daniel...”

12

Preprint

Hilgers, Robin
2023

2023

“...Wortmann, Daniel...”
Get full text OpenAccess

13

Poster

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

Hilgers, Robin
2023

“...Wortmann, Daniel...”
OpenAccess

14

Density of states of full and inverse Heusler magnetic alloys

Hilgers, Robin
2023

2023

“...Wortmann, Daniel...”

15

Workflow, data processing, data analysis and predictive ML scripts used for DFT-integrated machine learning methodology in combination with the FLAPW code FLEUR

Hilgers, Robin
2023

“...Wortmann, Daniel...”

16

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

Hilgers, Robin
2022

2022 (2022) S. 174

“...Wortmann, Daniel...”

17

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

Hilgers, Robin
2022

“...Wortmann, Daniel...”

18

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

Redies, Matthias
2022

Frontiers in Materials, 9 (2022) S. 851458

“...Wortmann, Daniel...”
OpenAccess

19

Poster

Large Scale All-Electron DFT Simulations with FLEUR

Alekseeva, Uliana
2022

“...Wortmann, Daniel...”

20