Gregor Michalicek
Forschungszentrum Jülich
9 Papers
9 Citations
Gregor Michalicek is an academic researcher from Forschungszentrum Jülich. The author has contributed to research in topics: Density functional theory & Magnetic dipole. The author has an hindex of 3, co-authored 5 publications.
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Papers
Extending the precision and efficiency of the all-electron full-potential linearized augmented plane-wave density-functional theory method
Gregor Michalicek,Eugene Krasovskii,Stefan Weßel,Stefan Blügel +3 more
- 01 Jan 2015
TL;DR: In this article, a linearized augmented lattice-adapted plane-wave (LA)2PW basis is proposed to increase the efficiency of the representation in the interstitial region by using linear combinations of plane waves instead of single plane waves, adapted to the crystal lattice and potential of the solid.
5
Hybrid Parallelization and Performance Optimization of the FLEUR Code: New Possibilities for All-Electron Density Functional Theory
Uliana Alekseeva,Gregor Michalicek,Daniel Wortmann,Stefan Blügel +3 more
- 27 Aug 2018
TL;DR: A hybrid MPI+OpenMP parallelization strategy has been implemented into the density functional theory code FLEUR, demonstrating that the additional multithreading helps to avoid the communication induced scalability limit of the pure-MPI version and simultaneously boosts the single node-performance on current multi-core systems.
Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets
M. Redies,Gregor Michalicek,Juba Bouaziz,Christian Terboven,M. Müller,Stefan Blügel ,Daniel Wortmann +6 more
TL;DR: A new highly-scalable implementation of the nonlocal Hartree-Fock-type potential into FLEUR—an all-electron electronic structure code that implements the full-potential linearized augmented plane-wave (FLAPW) method that enables the use of hybrid functionals for systems with several hundred atoms.
Electric dipole moment as descriptor for interfacial Dzyaloshinskii-Moriya interaction
TL;DR: In this paper, the authors derived an expression that identifies the electric dipole moment as descriptor for the systematic design of chiral magnetic multilayers using density functional theory calculations, and determined the DMI of (111)-oriented metallic ferromagnetic $Z$/Co/Pt multilayer of ultrathin films.
2
MaX - Materials design at the exascale - a EuroHPC Centre of Excellence: Recent selected results: Invited Paper
Lubomir Riha,Ada Böhm,Ondřej Vysocký,Filip Vaverka,Elisabetta Boella,Daniele Gregori,Mattia Paladino,P. Delugas,Oscar Baseggio,Stefano Baroni,Francesco Andreucci,K. H. Mood,Andreas Herten,Gregor Michalicek,D. Wortmann,S. Blügel,P. Ordejón,Federico N. Pedron,J. G. Moreno,Rogeli Grima Torres,F. Affinito,M. Ippolito,Paolo Giannozzi,L. Genovese,Fabrizio Ferrari-Ruffino,Ivan Carnimeo,Marc Sergent,Erwan Raffin,I. Girotto,Alberto García,Jan Jona Javoršek,Barbara Krasovec,Alja Prah,Sebastien Strban,Augustin Degomme,Cristiano Malica,Lorenzo Bastonero,Nicola Marzari,N. Spallanzani,Daniele Varsano,Andrea Ferretti,Elisa Molinari +41 more
- 28 May 2025
TL;DR: The MaX Centre of Excellence aims to adapt materials simulation to exascale computing, enhancing lighthouse applications, implementing exascale workflows, overcoming technical challenges, and exploiting co-design technology for improved energy efficiency on EuroHPC systems.