Tuesday, Nov 19

Talks in PJ lecture hall.
Time Talk
12:30 Mingle in front of PJ
13:00 Paul Erhart: Welcome to the workshop
13:10 Jens Jørgen Mortensen: History of ASE
Slides: 
13:30 Adam J. Jackson: Use all the codes! Enabling portable researchers
Slides: 
14:00 Michael Walter: Applications of DFT with the help of ASE: Non-resonant Raman spectra and molecular forces
Slides: 
14:30 Break
15:00 Florian Knoop: FHI-vibes: A Toolkit for Finding and Analyzing Thermal Insulators
Slides: 
15:30 Erik Fransson: Tools for atomic-scale model construction: Cluster expansions and force constants
Slides: 
16:00 Break
16:30 Jin Hyun Chang: CLuster Expansion in Atomic Simulation Environment (CLEASE)
17:00 Jakob Schiøtz: The KIM Calculator in ASE: Reproducible Access to Reliable Classical Intertatomic Models
Slides: 
18:30 Workshop dinner

Wednesday, Nov 20

Talks in PJ lecture hall and posters in FL71.
Time Talk
09:00 Marko M. Melander: Theory and modeling electrochemical thermodynamics and kinetics: The Grand Canonical Approach
Slides: 
09:30 Mikael Kuisma: Light-matter Interaction: Multiscale, Multicalculator Modelling with Atomic Simulation Environment
Slides: 
10:00 Peter Mahler Larsen: Insightful classification of crystal structures using distance functions
Slides: 
10:30 Break
11:00 Maxime Van den Bossche: Global crystal structure optimization with ASE (and with a little help from DFTB)
Slides: 
11:30 Eric D. Hermes: Seeking Saddle Points with Sella
Slides: 
12:00 Ask Hjorth Larsen: The Atomic Simulation Environment: Future plans and developments
Slides: 
12:30 Lunch
13:30 Bjørn Lindi: Fail forward: Development of Reproducible and Reusable software is a learning experience
Slides: 
14:00 Kirsten T. Winther: Applications of the ASE database: Efficient calculational workflows and data sharing
Slides: 
14:30 Morten Gjerding: Atomic Simulation Recipes
Slides: 
15:00 Break
15:15 Discussion
16:00 Closing, moving to posters
16:15 Poster session in FL71

Thursday, Nov 21

Tutorials in FT4011.
Time Tutorial
8:30 Adam J. Jackson: Crystal symmetry in ASE and spglib
9:30 Jin Hyun Chang: Studying configurational thermodynamics of alloys using the CLEASE
11:30 Lunch
13:00 Mattias Ångqvist and Magnus Rahm: Cluster expansions with icet
15:00 Erik Fransson and Fredrik Eriksson: Force constant extraction with hiphive
Hackathon in FL62 (morning) and FL71 (afternoon). Also FN6115 available.
Time Hackathon
9:00 Hacking
12:30 Lunch
13:30 Hacking

Friday, Nov 22

Tutorials in FT4011.
Time Tutorial
9:00 Maxime Van den Bossche: DFTB with ASE: From Zero to Hero
10:30 Florian Knoop: Phonopy calculations with FHIvibes
12:30 Closing comments, meeting in PJ
Hackathon in FN6115.
Time Hackathon
9:00 Hacking
12:30 Closing comments, meeting in PJ