TY  - CONF
A1  - George, Janine
T1  - Phonon workflow and applications
N2  - This talk introduced the participants to phonons and how they are typically computed. Then, I introduced the participants to the harmonic phonon, the Grüneisen, and the quasi-harmonic workflow that allows the computation of properties related to phonons. I also had detailed examples of how these workflows can be used in practice. Beyond this, I showed how these workflows can be used to automatically benchmark interatomic potentials and use them for the development of such potentials.
T2  - "Automated ab initio workflows with Jobflow and Atomate2" CECAM Flagship school
CY  - Lausanne, Switzerland
DA  - 17.03.2025
KW  - Automation
KW  - Phonons
KW  - Thermal Conductivity
KW  - Machine Learning
KW  - Software Development
KW  - Machine Learned interatomic Potentials
PY  - 2025
AN  - OPUS4-62949
LA  - eng
AD  - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER  -