Pragmatic band gap calculations as a sieve for experimental tabulations
p.
Poster
Conference / event / venue
19th wien2k Workshop
Waseda University, Tokyo, Japan
Monday, 3 September, 2012 to Friday, 7 September, 2012
S. Cottenier
Crystal structure prediction for supersaturated Al-doped ZnO: the case of Zn3Al2O6
p.
Poster
Conference / event / venue
19th wien2k Workshop
Waseda University, Tokyo, Japan
Monday, 3 September, 2012 to Friday, 7 September, 2012
Crystal structure prediction for iron as inner core material in the Earth and exoplanets
Poster
Conference / event / venue
19th wien2k Workshop
Waseda University, Tokyo, Japan
Monday, 3 September, 2012 to Friday, 7 September, 2012
Error bars on DFT predictions: sense or nonsense?
Invited talk
Conference / event / venue
(presenting author S. Cottenier), 19th WIEN2k Workshop
Waseda University, Tokyo, Japan
Monday, 3 September, 2012 to Friday, 7 September, 2012
Hyperfine interactions -- and how to do it in WIEN2k
No abstract
Invited talk
Conference / event / venue
19th wien2k Workshop
Waseda University, Tokyo, Japan
Monday, 3 September, 2012 to Friday, 7 September, 2012
Ab intio calculation of electric-field gradients: past, present and future
p.
Invited talk
Conference / event / venue
HFI/NQI 2012 International Conference
Beijing, China
Monday, 10 September, 2012 to Friday, 14 September, 2012
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy
p. 7 / http://www.cecam.org/workshop-4-717.html?presentation_id=8415
Invited talk
Conference / event / venue
(presenting author K. Lejaeghere), CECAM Workshop on Validation and Verification in Electronic-Structure calculations: state of the art and perspectives
Lausanne, Switzerland
Wednesday, 5 September, 2012 to Friday, 7 September, 2012
Structural trends and band gaps within the Al-Zn-O system
p. 112
Poster
Conference / event / venue
ICAMM 2012 & VASP Workshop
Nantes, France
Monday, 11 June, 2012 to Saturday, 16 June, 2012
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison
p. 34-35
Talk
Conference / event / venue
(presenting author S. Cottenier) ICAMM 2012 & VASP Workshop
Nantes, France
Monday, 11 June, 2012 to Saturday, 16 June, 2012
Comparing Solid State DFT Codes, Basis Sets and Potentials
This web page offers all necessary information to determine the Δ-value between two solid state DFT codes within the PBE formalism. Δ is defined as the root-mean-square energy difference between the equations of state of the two codes, averaged over all crystals in a purely elemental benchmark set. This quantity can act as an accuracy-based guideline when selecting a solid state DFT code for a specific task. A README has been provided in the zip-file (see below), as well as the required input and script files.
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