We are looking for a PhD student to join our research team for a project focused on designing the free energy landscape of photoactive molecular materials using a combination of electronic structure calculations, atomic scale simulations and machine learning.

To apply please go to: https://www.chalmers.se/en/about-chalmers/work-with-us/vacancies/?rmpage=job&rmjob=11502

For more information about our group: https://materialsmodeling.org

Project summary

Photoactive molecules play key roles in several potential solar energy applications, e.g., in molecular solar thermal storage systems or for improving the efficiency of solar cells. To be viable from an application standpoint, the underlying materials must still require careful design, e.g., through addition of side groups. The rotational and orientational degrees of freedom introduced in this fashion create a complex free energy landscape and a high-dimensional parameter space for molecular design.

This motivates this project project, in which you will combine accurate quantum mechanical calculations with machine learning techniques and methods for sampling free energy landscapes. To this end, you will be able to draw from three areas of expertise in our group (https://materialsmodeling.org), pertaining respectively to photoactive materials, materials dynamics, and model building. Crucially, the computational results will also directly impact experimental research via several well established experimental collaborations.

This recruitment is connected to the Wallenberg Initiative Materials Science for Sustainability (WISE https://wise-materials.org). WISE, funded by the Knut and Alice Wallenberg Foundation, is the largest-ever investment in materials science in Sweden and will encompass major efforts at Sweden’s foremost universities over the course of 10 years. The vision is a sustainable future through materials science.

All early-stage researchers recruited into the WISE program will be a part of the WISE Graduate School, an ambitious nationwide program of seminars, courses, research visits, and other activities to promote a strong multi-disciplinary and international network between PhD students, postdocs, researchers, and industry.