PhD Project "Multiscale simulations of excitation dynamics in molecular materials for sustainable energy applications"


MULTIXMAS: Multiscale simulations of excitation dynamics in molecular materials for sustainable energy applications


A joint PhD position between the Theory of Polymers and Soft Matter Group and the Centre for Analysis, Scientific Computing, and Applications at the Eindhoven University of Technology is available with funding from the Computational Sciences for Energy Research (CSER) programme, a joint large-scale public-private partnership in fundamental research in the energy domain between Shell and the Netherlands Organisation for Scientific Research (NWO). In MULTIXMAS project we will develop bottom-up simulations of charge/exciton dynamics in large-scale morphologies. Performance in, e.g., organic photovoltaics, photocatalysis, or soft thermoelectrics, is determined by multiple electronic processes, which emerge from interaction between electronic structure and nano- and mesoscale morphology. Hierarchical multiscale structure equilibration of nanomaterial will be combined with excited state electronic structure theory based on Many-Body Green’s Functions, parameter-free electron-dynamics models, and kinetic Monte Carlo. Essential method development is accompanied by the technological challenge of high-performance and high-throughput computing. A highly skilled eScience Research Engineer employed by the eScience Center in Amsterdam will be allocated to the project. The developed tools should provide a general framework for multiscale simulations of excitation dynamics in complex molecular systems, with relevance beyond energy-related applications.


Qualifications of applicant:

Talented, enthusiastic candidates with strong simulational skills holding a university degree (M.Sc.) in Physics, Mechanical Engineering, Materials Science, Scientific Computing, or a closely related discipline are encouraged to apply. Preferably, you should have experience with several of these topics: statistical physics and thermodynamics, computer simulation methods, quantum mechanics. Proficiency in the C++ programming language is of advantage. Good knowledge of spoken and written English is an essential asset.


Appointment details:

We offer a full-time four-year PhD position at a dynamic and ambitious university, with immediate starting date. The project will be carried out at the Theory of Polymers and Soft Matter group at the Department of Applied Physics, and at the Centre for Analysis, Scientific Computing, and Applications at the Department of Mathematics and Computer Science, Eindhoven University of Technology, the Netherlands. The candidate will collaborate closely with the eScience Centre engineer and the Center for Computational Energy Research (CCER), a joint collaboration between DIFFER (Dutch Institute for Fundamental Energy Research) and Eindhoven University of Technology.

More information about this PhD position can be obtained from dr. Alexey Lyulin, phone 0031(0)40-247-4253 and from dr. Björn Baumeier, phone 31(0)40-247-2205. Application documents (pdf only) should be sent by email, including a letter of application, short description of scientific/work experiences, full curriculum vitae, transcripts of B.Sc. and M.Sc. degrees, and contact information of two potential referees.