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DTSTART:19700329T020000
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CLASS:PUBLIC
SUMMARY:From electrons to phase diagrams
DTSTART;TZID=Europe/Berlin:20220608T090000
DTEND;TZID=Europe/Berlin:20220610T170000
DTSTAMP:20220608T090000Z
LOCATION;ENCODING=QUOTED-PRINTABLE:Campus Außerhalb : Ruhr-Universität Bochum
CONTACT:      (Ruhr-Universität Bochum)
DESCRIPTION:      (Ruhr-Universität Bochum)
From electrons to phase diagrams
At this three-day workshop, we will provide tutorials and hands-on sessions 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 based on the pyiron IDE. On day 2 we will present how to parameterize and validate different classes of interatomic potentials from DFT reference data using dedicated software packages (Atomicrex, Pacemaker, RuNNer). Day 3 will then introduce methods and tools for the computation of thermodynamic properties and phase diagrams as implemeted in the package Calphy.

Onsite and online: the workshop will be run in hybrid mode, onsite and online participation is possible. 

Onsite location: Ruhr-University Bochum, Bochum, Germany

Registration: Participation is free of charge. Please register by 15 May 2022 here: http://potentials.rub.de/2022/registration.php

Website: http://potentials.rub.de/2022/index.php
Wednesday, 8. June 2022
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