JuLib | Articles & more - {"JARA

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

“...JARA - HPC; JARA-HPC JARA - HPC...”
OpenAccess Restricted

3

Dataset

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

Bosoni, Emanuele
2023

“...JARA - HPC; JARA-HPC JARA - HPC...”

4

Large Scale All-Electron DFT Simulations with FLEUR

Alekseeva, Uliana
2022

“...JARA - HPC; JARA-HPC JARA - HPC...”

5

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

Redies, Matthias
2022

Frontiers in Materials, 9 (2022) S. 851458

“...JARA - HPC; JARA-HPC JARA - HPC...”
OpenAccess

6

Common workflows for computing material properties using different quantum engines

Huber, Sebastiaan P.
2021

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

“...JARA - HPC; JARA-HPC JARA - HPC...”
OpenAccess

7

Large Scale All-Electron DFT Simulations with FLEUR

Alekseeva, Uliana
2021

“...JARA - HPC; JARA-HPC JARA - HPC...”

8

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

Redies, Matthias
2021

“...JARA - HPC; JARA-HPC JARA - HPC...”

9

Making computational materials science data FAIR

Bröder, Jens
2021

“...JARA - HPC; JARA-HPC JARA - HPC...”

10

JuCLS database of core-level shifts from all-electron density functional theory simulations for chemical analysis of X-ray photoelectron spectra

Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations

Winkelmann, Miriam
2021

“...JARA - HPC; JARA-HPC JARA - HPC...”

11

Dataset

Broeder, Jens
2020

“...JARA - HPC; JARA-HPC JARA - HPC...”

12

Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations

Winkelmann, Miriam
2020

Physical Review B Physical review / B, 102 102 (2020 2020) 19 19, S. 195138 195138

“...JARA - HPC; JARA-HPC JARA - HPC...”
OpenAccess

13

Investigation of Fe/Pt (110) magnetic structure by first-principles methods

Tseplyaev, Vasily
2019

“...JARA - HPC; JARA-HPC JARA - HPC...”

14

Parallelization and Acceleration of the FLEUR Code: New Possibilities for All-electron Density Functional Theory

Alekseeva, Uliana
2019

“...JARA - HPC; JARA-HPC JARA - HPC...”

15

High-throughput investigation of low-dimensional chiral magnets by first-principles methods

Tseplyaev, Vasily
2019

“...JARA - HPC; JARA-HPC JARA - HPC...”

16

Mixed topological semimetals driven by orbital complexity in two-dimensional ferromagnets

Niu, Chengwang
2019

Nature Communications, 10 (2019) 1, S. 3179

“...JARA - HPC; JARA-HPC JARA - HPC...”
OpenAccess OpenAccess

17

Using the AiiDA-FLEUR package for all-electron ab initio electronic structure data generation and processing in materials science

Spin caloric transport from density-functional theory

Popescu, Voicu
2019

Journal of physics / D Applied physics D, 52 (2019) 7, S. 073001

“...JARA - HPC; JARA-HPC JARA - HPC...”

18

Contribution to a book

Broeder, Jens
2019

“...JARA - HPC; JARA-HPC JARA - HPC...”

19

The Kerker Preconditioner for FLAPW Methods with Charge Density Mixing

Hinzen, Miriam
2018

“...JARA - HPC; JARA-HPC JARA - HPC...”

20