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SUMMARY:All electron DFT with Fleur - a Hands-on Tutorial
DTSTART:20260323T080000Z
DTEND:20260323T150000Z
DTSTAMP:20260424T194200Z
UID:indico-event-460@spectra-indico-teszt.hinfra.hu
DESCRIPTION:Density functional theory (DFT) is the de facto standard for t
 he ab-initio prediction of ground-state electronic\, magnetic\, and struct
 ural properties of materials. Using DFT in automatized frameworks for larg
 e scale materials screening is on the rise as a key factor for the develop
 ment of future materials. Resulting databases can also be a foundation for
  machine learning approaches to extract trends and relations for physical 
 quantities.\nWithin the zoo of DFT implementations the all-electron full-p
 otential linearied augmented-plane-wave (FLAPW) method has emerged as a ro
 bust and precise state-of-the-art technique\, especially for DFT calculati
 ons on crystals\, surfaces\, and thin films. It is widely accepted as prov
 iding the DFT-reference solution. However\, the use and application of DFT
  methods and of FLAPW in particular require a thorough training where user
 s meet developers of such methods.\nReferences\n[1] D. Wortmann\, G. Micha
 licek\, N. Baadji\, M. Betzinger\, G. Bihlmayer\, J. Bröder\, T. Burnus\,
  J. Enkovaara\, F. Freimuth\, C. Friedrich\, C.-R. Gerhorst\, S. Granberg 
 Cauchi\, U. Grytsiuk\, A. Hanke\, J.-P. Hanke\, M. Heide\, S. Heinze\, R. 
 Hilgers\, H. Janssen\, D.A. Klüppelberg\, R. Kovacik\, P. Kurz\, M. Lezai
 c\, G.K.H. Madsen\, Y. Mokrousov\, A. Neukirchen\, M. Redies\, S. Rost\, M
 . Schlipf\, A. Schindlmayr\, M. Winkelmann and S. Blügel\, FLEUR\, Zenodo
 \, DOI: 10.5281/zenodo.7576163 (2023)[2] The FLEUR project: www.flapw.de\n
 \nhttps://spectra-indico-teszt.hinfra.hu/event/460/
LOCATION:Forschungszentrum Jülich\, Germany
URL:https://spectra-indico-teszt.hinfra.hu/event/460/
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