powerpoint-präsentationhelper.ipam.ucla.edu/publications/bdcws2/bdcws2_15021.pdf · (gga - vasp)...
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www.iter.orgDivertor
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Sandviken, Sweden, 1901, courtesy of Pasha Korzhavyi
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graphics from Kieron Burke
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https://youtu.be/yawM2ThVlGw
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Every output is fully parsed
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K. Lejaeghere et al.,Science 351, aad3000 (2016).
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Ener
gyVolume
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https://molmod.ugent.be/deltacodesdft
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https://molmod.ugent.be/deltacodesdft
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Surfaces, defects, molecules, …
Band gaps, barriers, spectra, …
O2
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ΔE p
er a
tom
[eV]
101
10-1
10-2
10-3
10-4
Basis-set quality
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10-3 10-1 10 10-3 10-1 10 10-3 10-1 1010-3 10-1 10
Estimated ΔE per atom [eV]
ΔE p
er a
tom
[eV]
101
10-1
10-2
10-3
10-4
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10-3 10-1 10 10-3 10-1 10 10-3 10-1 1010-3 10-1 10
Estimated ΔE per atom [eV]
ΔE p
er a
tom
[eV]
101
10-1
10-2
10-3
10-4
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Light bulbsFusion reactorsRadiation shielding
Support material for heterogeneous catalysisPhotovoltaics - in dye‐sensitized solar cellsWhite color in paints and sunscreens
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Mainly 1 code: VASPParticular functional: PBE (+U)
1 code: VASP
1 code: VASP
https://materialsproject.org
http://aflowlib.org
http://oqmd.org/
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HU Berlin
FHI Berlin
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Kings College London
HU Berlin
Univ. Cambridge
Univ. Barcelona
Aalto Univ. Helsinki
Pintail Dublin
FHI Berlin
DTU LyngbyMPSD Hamburg
††
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horizontal
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