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

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OpenAccess Restricted

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Dataset

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

Bosoni, Emanuele
2023

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4

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

Redies, Matthias
2022

Frontiers in Materials, 9 (2022) S. 851458

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OpenAccess

5

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

Redies, Matthias
2021

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Making computational materials science data FAIR

Bröder, Jens
2021

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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

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8

Dataset

Broeder, Jens
2020

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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

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OpenAccess

10

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

Tseplyaev, Vasily
2019

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11

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

Alekseeva, Uliana
2019

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12

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

Tseplyaev, Vasily
2019

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Spin caloric transport from density-functional theory

Popescu, Voicu
2019

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

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

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

Niu, Chengwang
2019

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

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OpenAccess OpenAccess

15

Contribution to a book

Broeder, Jens
2019

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16

Hybrid parallelisation and performance optimisation of the FLEUR code

Alekseeva, Uliana
2018

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The Kerker Preconditioner for FLAPW Methods with Charge Density Mixing

Hinzen, Miriam
2018

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The FLAPW code FLEUR: scaling and performance improvements on the route towards the exascale

Wortmann, Daniel
2018

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The AiiDA-FLEUR package and how you can predict XPS spectra with it

Bröder, Jens
2018

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