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

discussion digest: beyond DFT

Some actions and recommendations that were distilled from this meeting, are summarized here.

participants at PQ-DFT 2019 in Louvain-la-Neuve
Participants at PQ-DFT 2019 in Louvain-la-Neuve

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.

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