PQ-DFT 2019
45 scientists gathered in May 2019 in Louvain-la-Neuve (Belgium), to discuss about precision, accuracy and uncertainty of density-functional theory calculations. Their thoughts and insights did not evaporate in thin air: they are archived on this website for further use by the community. 27 short talks and 7 lively discussion sessions are condensed in nearly 7 hours of video, 7 discussion digest documents and one summarizing action document.
session 1: towards better benchmark sets
session 2: pseudopotential development
discussion digest: pseudopotential development
session 3: workflow and data management
discussion digest: workflow and data management
session 4: beyond total energies
discussion digest: beyond total energies
session 5: accuracy assessment
discussion digest: accuracy assessment
session 6: pushing numerical convergence
discussion digest: pushing numerical convergence
session 7: beyond DFT
Some actions and recommendations that were distilled from this meeting, are summarized here.
Any comments, thoughts or items you want to discuss? Feel free to contact Stefaan Cottenier (stefaan.cottenier@ugent.be) or Kurt Lejaeghere (kurt.lejaeghere@ugent.be).
The website with Delta benchmarks for lots of methods and codes is available at http://molmod.ugent.be/deltacodesdft.
