powerpoint-präsentationhelper.ipam.ucla.edu/publications/bdcws2/bdcws2_15021.pdf · (gga - vasp)...

www.iter.orgDivertor

Sandviken, Sweden, 1901, courtesy of Pasha Korzhavyi

graphics from Kieron Burke

https://youtu.be/yawM2ThVlGw

Every output is fully parsed

K. Lejaeghere et al.,Science 351, aad3000 (2016).

Ener

gyVolume

https://molmod.ugent.be/deltacodesdft

https://molmod.ugent.be/deltacodesdft

Surfaces, defects, molecules, …

Band gaps, barriers, spectra, …

O2

ΔE p

er a

tom

[eV]

101

10-1

10-2

10-3

10-4

Basis-set quality

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

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

Light bulbsFusion reactorsRadiation shielding

Support material for heterogeneous catalysisPhotovoltaics - in dye‐sensitized solar cellsWhite color in paints and sunscreens

Mainly 1 code: VASPParticular functional: PBE (+U)

1 code: VASP

1 code: VASP

https://materialsproject.org

http://aflowlib.org

http://oqmd.org/

HU Berlin

FHI Berlin

Kings College London

HU Berlin

Univ. Cambridge

Univ. Barcelona

Aalto Univ. Helsinki

Pintail Dublin

FHI Berlin

DTU LyngbyMPSD Hamburg

††

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