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Program

Wednesday 22nd May 2019
19.00 Social dinner

 

Thursday 23th May 2019
Status of the Delta project (15 minutes each - no questions) - Discussion leader: Xavier Gonze
9.00 The Delta paper :how has it been used, and what do we learn from that? Stefaan Cottenier
9.15 The Delta test revisited Kurt Lejaeghere
9.30 Martin Callsen
9.45 Assessing DFT Reproducibility with a Systematic Benchmark: Experimental Variety Thomas Ruh
10.00 Discussion
10.30 Coffee
Pseudopotential development  (15 minutes each - no questions) - Discussion leader: Stefan Goedecker
11.00 Extended norm-conserving pseudopotentials Don Hamann
11.15 Accessment of accuracy and efficiency of paw datasets in materials simulations Natalie Holzwarth
11.30 The PseudoDojo project Matteo Gantomassi
11.45 The JTH PAW data table Francois Jollet
12.00 Pseudopotentials for high-throughput DFT calculations Kevin Garrity
12.15 Discussion
12.45 Lunch
Workflow and data management  (15 minutes each - no questions) - Discussion leader: Gian-Marco Rignanese
14.00 Making scientific data accessible: the NOMAD Laboratory Claudia Draxl
14.15 An operating system and a dissemination platform for computational science Nicola Marzari
14.30 Workflow and data management with ASE Jens J. Mortensen
14.45 Libxc - a library of exchange and correlation functionals Miguel Marquez
15.00 Automated uncertainty analysis and quantification for highprecision DFT calculations Jörg Neugebauer
15.15 Discussion  
15.45 Coffee
Beyond total energies  (15 minutes each - no questions) - Discussion leader: Matthieu Verstraete
16.15 Benchmarking Electronic Structure Beyond Structural Properties of Solids Volker Blum
16.30 Precision and efficiency in solid-state pseudopotential calculations Nicola Marzari
16.45 Reproducibility in response calculations of solids Gian-Marco Rignanese
17.00 Discussion  

 

Friday 24th May 2019
Accuracy assessment (15 minutes each - no questions) - Discussion leader: Martin Friak
9.00 Accuracy of electronic structure calculations Peter Blaha
9.15 How to estimate the prediction uncertainty of computational chemistry methods ? Pascal Pernot
9.30 Benchmarking DFT and beyond-DFT methods for thermodynamics and electronic properties Geoffroy Hautier
9.45 Error quantication for density-functional theory calculations of surface energy and work function Sam De Waele
10.00 Discussion
10.30 Coffee
Pushing numerical convergence  (15 minutes each - no questions) - Discussion leader: Rudolf Zeller
11.00 Towards ultimate precision in density-functional theory Andris Gulans
11.15 Precision Quantification of Phonons and Vibrational Free Energies Keith Refson
11.30 Highly accurate atomization reference energies for pseudpotential benchmarking Stefan Goedecker
11.45 Numerical analysis for density functional theory Antoine Levitt
12.05 Discussion
12.30 Lunch
Beyond DFT  (15 minutes each - no questions) - Discussion leader: Jiri Klimes
14.00 GW100 benchmarking GW for molecules Michiel Van Setten
14.15 Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: systematic benchmark ofthe numerical and intrinsic errors in state-of-the-art electronic-structure approximations Igor Ying Zhang
14.30 Minimax Isometry Method Merzuk Kaltak
14.30 Discussion

 

Participants whishing to do so, can put a poster on display throughout the entire duration of the workshop.