|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Methods for Uncertainty Quantification, Model Validation, and Stochastic Predictions
||Quality Control: Has Your DFT Code Been Δ-approved?
||Kurt Lejaeghere, Veronique Van Speybroeck, Ward Poelmans, Stefaan Cottenier
|On-Site Speaker (Planned)
Imagine: you and your colleague are both looking for a car. Unaware of each other, you buy exactly the same model. However, yours was assembled in a German factory, your colleague's in an Austrian one. Do you expect one car to be wider than the other? Of course not.
Now imagine you and your colleague are both looking for the lattice constant of silicon. Unaware of each other, you use exactly the same DFT functional. However, your code was written by German researchers, your colleague's by Austrian ones. Do you expect one lattice constant to be larger than the other? Yet it is!
The success of DFT gave rise to a plethora of available codes, each solving the Kohn-Sham equations in slightly different ways. We present an overview of a community-wide comparison that, using a quality label Δ, proves the equivalence of recent DFT codes, and warns against deprecated ones.
||Planned: A print-only volume