We are looking for a PhD candidate, to work on multiscale simulations of excitation dynamics in molecular materials for sustainable energy applications.
The 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.
Aim of the PhD project
MULTIXMAS aims at the bottom-up simulations of charge and exciton dynamics in large-scale morphologies, in order to provide the answers to the overcharging question:
What is the relation between the chemical structure and architecture of molecular building blocks, their electronic structure, the local linking and packing, the large-scale morphology and the dynamics of electronic excitations?
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.