The junior research group will launch in June/July 2021 at Dresden University of Technology (TU Dresden, Germany) and will be established at the Chair of Theoretical Chemistry led by Prof. Thomas Heine. The junior research group is funded by the Emmy-Noether program of the German Science Foundation.

PhD and Postdoc positions available! Apply by April 30th, 2021.

Research plans

The goal of the group will be to develop highly accurate theoretical methods for core-level spectroscopy of complex materials. The project will focus on X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS), which are powerful tools for materials characterization. However, the experimental spectra are generally difficult to interpret without aid from predictive theoretical models.

The Emmy-Noether group will advance highly accurate GW-based methods for the prediction of XPS and XAS, including light and heavy elements. The project will push GW-based methods to previously inaccessible system sizes by developing low-scaling algorithms and exploiting the computational power of the new generation of exascale supercomputers.

The work of the group will focus on method development and implementation in the FHI-aims program package and also on the development of stand-alone libraries within the NOMAD initiative. Collaborations and applications are planned for novel 2D materials within the Collaborative Research Center 1415 at TU Dresden and with collaborators from Aalto University (Finland) and Stanford University (USA).

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Graphic showing increase in system size with low-scaling, exascale-ready algorithms

PhD and Postdoc positions

PhD position: In your position, you will develop fully-relativistic GW Green’s function methods for the prediction of core-level spectra. You will extend the existing infrastructure in the FHI-aims code by a full-relativistic description and apply your developed methodology to spin-orbit coupled core excitations. Requirements and details how to apply here.

Postdoc position: In your position, you will develop and implement GW Green’s function methods for the new generation of (pre-)exascale high-performance computing architectures and apply these methods to novel 2D materials. More specifically, you will develop low-scaling GW algorithms for core-level calculations and implement them for massively parallel execution, taking also GPU acceleration into account. Requirements and details how to apply here.