We are looking for a post-doctoral researcher to join our research project on mixed halide perovskites. This class of materials have seen a surge in activity over the last years thanks to their potential for applications in light harvesting and emission technologies. Compositional engineering through mixing on different sublattices is essential for achieving optimal performance.

The goals of this project are to predict the phase behavior and phase diagrams of these systems and to map out the associated electronic properties, including those of polarons and defects, as a function of composition and temperature. This will be achieved by combining electronic structure calculations with atomistic machine-learning models and molecular dynamics and Monte Carlo simulations.

The project comprises several parts and depending on your expertise you can focus, e.g. on the development of models for these systems and the characterization of their phase behavior or the optical and vibrational properties of defects and polarons in these systems. To this end, you should have expertise in at least two of the following topics: electronic structures calculations including density functional theory, point defect physics/chemistry, molecular dynamics and Monte Carlo simulations, model construction for atomic scale simulations, and simulations of dynamic, vibrational and/or optical properties. In this context, you are expected to plan, conduct and analyze simulations, to interpret the results and to drive the progress of the project. As many of our workflows are based on Python, good command of this tool will be beneficial. We also encourage you to supervise Master and doctoral students and support you in this process.

Overall this project will enable you to deepen your understanding of physics and materials science, enable you to become proficient and/or upgrade your skills in computational methods, including machine learning techniques, in application-oriented research. It will also allow you to expand your knowledge of state-of-the-art software and data engineering techniques in an academic environment. Moreover, you will be able to work in a cross-disciplinary, collaborative environment and have ample opportunities to grow your professional network.

You will join the groups of Prof. Paul Erhart and Asst. Prof. Julia Wiktor in the Condensed Matter and Materials Theory (CMM) division at the Physics department of Chalmers University of Technology. The CMM division comprises about 20 researchers, who combine theoretical, methodological and computational techniques, often in close collaboration with local and international experimental groups. The work in the division is characterized by a strong interplay between fundamental and applied research and this allows us to address pressing societal issues, e.g., related to sustainable energy or information technology. Method and software development are an important component of our research.

Qualifications
You should hold a PhD degree in physics, chemistry, materials science or a related discipline and have a strong interest in computational modeling  of materials with expertise in at least two of the following areas:

• density functional theory
• point defect physics/chemistry
• molecular dynamics and Monte Carlo simulations
• model construction for atomic scale simulations
• simulations of dynamic, vibrational and/or optical properties

You can find more information and submit your application via the Chalmers job portal.