diff --git a/intro.md b/intro.md index df85e7e..6893c02 100644 --- a/intro.md +++ b/intro.md @@ -6,5 +6,8 @@ Today the computation of large numbers of DFT data are becoming a routine task, At the three-day workshop we will provide tutorials and hands-on classes that cover the complete chain from high-throughput electronic structure calculations to the computation of phase diagrams. Day 1 will focus on automated workflows for the generation of DFT data. On day 2 we will discuss the parameterization and validation of interatomic potentials from DFT reference data. Day 3 will then introduce the methods and tools for the computation of thermodynamic properties and phase diagrams. + + + ```{tableofcontents} ``` diff --git a/introduction/Intro.md b/introduction/Intro.md index 6c161ba..855e0ef 100644 --- a/introduction/Intro.md +++ b/introduction/Intro.md @@ -10,7 +10,12 @@ Jörg Neugebauer (MPIE Düsseldorf) Workflow management with pyiron (motivation, intro to workflows and pyiron, computation of the properties that were introduced in the first tutorial with pyiron) Marvin Poul (MPIE Düsseldorf) + ### Hands-on Setting up workflows and computing materials properties with pyiron -Marvin Poul (MPIE Düsseldorf) \ No newline at end of file +Marvin Poul (MPIE Düsseldorf) + + + + \ No newline at end of file diff --git a/phase_diagram/Intro.md b/phase_diagram/Intro.md index 6e67964..b95499c 100644 --- a/phase_diagram/Intro.md +++ b/phase_diagram/Intro.md @@ -4,10 +4,16 @@ Statistical mechanics applied to phase diagrams (basic thermodynamics for phase diagrams, statistical mechanics for free energy computation, thermodynamic integration, reversible scaling, nested sampling, examples for computed phase diagrams) Mike Finnis (Imperial College London) + + ### Tutorial VI Computing thermodynamic properties and phase diagrams (motivation, free energies, calphy scope and workflow, examples of computed phase diagrams) Sarath Menon (MPIE Düsseldorf) + + ### Hands-on Thermodynamic properties and phase diagrams from interatomic potentials -Sarath Menon (MPIE Düsseldorf) \ No newline at end of file +Sarath Menon (MPIE Düsseldorf) + + \ No newline at end of file diff --git a/potentials/Intro.md b/potentials/Intro.md index 6cc9744..7634b02 100644 --- a/potentials/Intro.md +++ b/potentials/Intro.md @@ -5,15 +5,25 @@ Atomic interactions - from classical to machine learning potentials (background and motivation, short history of interatomic potentials), creating and validating interatomic potentials (application range, validation tests, active learning) Ralf Drautz (RUB Bochum) + ### Tutorial IV Three classes of interatomic potentials and their parameterization (EAM - atomicrex, NNP-runner and ACE-pacemaker) Niklas Leimeroth (TU Darmstadt), Alexander Knoll (Georg-August-Universität Göttingen), Moritz Schäfer (Georg-August-Universität Göttingen), Yury Lysogorskiy (RUB Bochum) + + + ### Hands-on: Fitting three classes of interatomic potentials and their parameterization Creating and validating EAM (atomicrex), NNP (runner) and ACE (pacemaker) Niklas Leimeroth (TU Darmstadt), Alexander Knoll (Georg-August-Universität Göttingen), Moritz Schäfer (Georg-August-Universität Göttingen), Yury Lysogorskiy (RUB Bochum) + + + + ### Hands-on: Validation of interatomic potentials -Minaam Qamar (RUB Bochum) \ No newline at end of file +Minaam Qamar (RUB Bochum) + + \ No newline at end of file