SiROP opportunities [LMS]

Masters project at PSI (SCD/LMS): Development of an AiiDAlab QE app plugin to calculate the Work Function of Surfaces
Develop a plugin for the Jupyter-based AiiDAlab Quantum ESPRESSO app focused on calculating the work function of material surfaces. Ideal for students aiming to apply their coding skills and scientific knowledge to contribute to scientific software in material science research.
Masters project at PSI (SCD/LMS): Contribute to the development of augmentative tools in the AiiDA space
To enhance the application of AiiDA in their own research efforts, over the years, developers have created various augmentative tools, such as aiida-project or the aiida-resource-registry. The goal of this project is to improve and extend these tools, aiding towards their wide adaptation.
Master Thesis at PSI (SCD/LMS): Developing a computational approach for nuclear magnetic resonance using Hubbard-corrected density-functional theory
Nuclear magnetic resonance (NMR) is a pivotal technique for elucidating the structures of various substances, yet its application can be ambiguous, particularly with complex systems. To mitigate these ambiguities, first-principles calculations, especially those using density-functional theory (DFT), have proven effective. This thesis seeks to advance computational NMR techniques by incorporating Hubbard-corrected DFT (DFT+U), addressing challenges in studying intricate materials like transition-metal and rare-earth compounds. The developed approach will then be tested on specific materials to validate its effectiveness.
Two Masters projects at PSI (SCD/LMS): Development of CLI/GUI tools to facilitate workflow construction in AiiDA
In these projects, the student will work on developing CLI/GUI tools that can facilitate workflow construction. This effort will be based on the established AiiDA WorkChain class, as well as the recently developed WorkGraph approach.
Masters project at PSI (SCD/LMS): Systematic correction of electronic self-interaction with Koopmans functionals
Investigate how best to unite Koopmans and Perdew-Zunger self-interaction corrections for electronic structure calculations.
Masters project at PSI (SCD/LMS): Combining Koopmans and Hubbard corrections for accurate band structures of materials
Investigate how best to unite Koopmans and Hubbard corrections for electronic structure calculations.