GPAW is a highly scalable and modern open source Python code for density functional theory calculations within the PAW formalism (https://wiki.fysik.dtu.dk/gpaw/index.html). Toma Susi working at the Faculty of Physics of the University of Vienna has obtained a small grant to model the diffraction of pseudo-positronium from a graphene target lattice. These simulations make use of the GPAW implementation of time-dependent density functional theory molecular dynamics (TDDFT/MD) aka Ehrenfest dynamics.

For many modeling problems, using an LCAO mode gives improved performance without significant loss in accuracy. However, Ehrenfest dynamics in GPAW cannot currently use this localized basis set, and some code development and testing are required to enable this and other useful new features. The fully funded one-year postdoc position would ideally include both coding and physics-relevant simulations. We will have remote support from GPAW core developers.

Minimum Qualifications

- Familiarity with the PAW formalism
- Some experience with code development

Desired Qualifications

- Familiarity with LCAO basis sets
- Experience with GPAW
- Experience with code development in Python
- Experience with Ehrenfest dynamics

The position is for 12 months and the salary is 3,889.50 € / month (paid 14 times per year). The starting time is flexible, but preferably before the end of 2020. Please email any questions or simply send in a brief application letter and recent CV to: [email protected].

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Ass.-Prof. Dr. Toma Susi
Principal investigator
ERC Starting Grant ATMEN
University of Vienna, Austria
Vice-Chair, Young Academy of Europe
http://mostlyphysics.net