Diploma and Project Work Opportunities

Updated: 2017-08-12. Contact point for these projects: rickard.armiento [at] liu.se

I can offer a large range of project work related to my own research. This page contains shorter projects first, and then (below) lists projects suitable on Master's thesis level.

A short overview of my research for non-experts: I'm working in the field of high-throughput computation of material properties. I'm both involved in developing new theoretical methods for such computations, and in using these methods to discover (or predict discovery) of new materials using theoretical methods.

In essence, we make up 'theoretical' crystal structures (for example, by adding / removing / exchanging atoms in known materials). Then we run computer software that solves the underlying quantum mechanical problem for the electrons in these materials, and this way we can predict if any of these materials could possibly be created in reality, and if so, what properties they would have. This way we can search for materials that could be created for use in, for example, the next generation of solar cells, batteries, and similar. This is, in a way, a brute-force method for discovering new materials.

Smaller Projects (Suitable for project courses, 1-2 weeks of work or more.)

Larger Projects (Master's thesis, etc.)

Projects in applied high-throughput computation

Contact point for these projects: rickard.armiento [at] liu.se

These projects involve running large-scale database-driven computations, using state-of-the art computational software and working with collections of thousands of material candidates. The project will involve work on software development on our high-throughput computational framework for automatic job creation, submission, retrieval, collection into databases, and automatic analysis.

  1. High-throughput search of promising piezoelectric fluoride perovskites. A vast chemical space of possible perovskite-type structures will be screened for materials with beneficial properties to work as modern high-performing peizoelectric materials. Modern computational methods can identify known perovskite oxides currently used or proposed as piezoelectric materials. However, the space of perovskite oxides have more or less been exhaustively explored. This project aims at investigating the closely related, but much less known, space of perovskite fluorides. The project may further expand into investigating other properties of perovskites, e.g., band gaps suitable for solar applications in both oxides and fluorides. The project will be done together with Rickard Armiento at IFM and in collaboration with Igor Abrikosov at IFM, Marco Fornari at Central Michigan University, USA, and Boris Kozinsky at Robert Bosch LLC, Cambridge, USA.
  2. High-throughput estimate of formation energies for rapid assessment of new materials. To be able to quickly estimate the formation energy of a system to find what materials are at all likely to be formable is a key component of high-through computational methods. The project aims at evaluating a few very fast methods for such estimates. We will test a few effective potential-based methods, orbital-free DFT, and exciting new machine-learning methods. For a PhD project this could either expand into further developing and improving such techniques and/or their application to our high-throughput problems. The project will be done together with Rickard Armiento at IFM and in collaboration with Igor Abrikosov at IFM, and, for the machine-learning part, in collaboration with Anatole von Lilienfeld at Argonne National Laboratory, Illinois, USA.

Projects in Density Functional Theory, Functional Development

These projects involve in-depth theoretical work in quantum physics, mathematical physics, and to some extent numerical methods with the aim of improving the theoretical methods used to, e.g., predict material properties using computer simulations. Some projects also involve programming and running modern computational software to implement and test the theoretical results.

This category of projects change frequently, email me for suggestions.