Job opening: PhD fellowship – Theoretical Physics / Chemistry – method/software development

This position has already been filled

Summary

The Theoretical Chemistry group led by Lucas Visscher of the Vrije Universiteit Amsterdam has a vacancy for a PhD project on the development of new computational methods to study exciton quenching in OLED materials. This is part of the NWO-funded project SEQUOIA in collaboration with the Eindhoven University of Technology, and the scientific software companies SCM and Simbeyond. In this PhD project focus will be on electronic structure methods, extending (time-dependent) Density Functional Theory methods and treatment of spin-orbit couplings for open-shell molecules. For this purpose, we’re looking for an outstanding MSc graduate with a strong background in theoretical chemistry or physics as well as experience with modern programming techniques.

The successful candidate will be involved in the development of methods and software to advance the field of modelling electronic excited states with DFT-based methods in general, and in particular to study the various mechanisms of exciton decay in organic materials. Starting point is the efficient TD-DFT implementation in ADF, which was recently extended to GW and BSE. In this project we will focus on computing rates for the triplet-triplet annihilation (TTA) and triplet-polaron quenching (TPQ) processes to aid in the prediction of performance of OLED materials. The project will be supervised by Prof. Visscher and co-supervised by SCM’s senior developers Dr. van Lenthe and Dr. Egidi. Regular project meetings with the two other PhDs as well as their supervisors will serve to incorporate the newly developed methods in an overarching multiscale modeling approach and to validate the computational predictions with experimental observations.

We hope that the new candidate can join us soon as possible, although starting in spring can be discussed. Salary conditions, travel/mobility allowances, and benefits will follow the university regulations for academic personnel.

Job requirements

Requirements:

  • The key point: proven algorithm and software development skills, combined with a thorough knowledge of physics, chemistry and electronic structure (DFT) methods.
  • Being able to quickly grasp complex mathematical ideas in scientific publications, improve upon them, and convert them into clean and efficient source code.
  • MSc degree in Theoretical Physics or Theoretical Chemistry.
  • Good written and verbal communication skills in the English language.

Desirable additional knowledge and experience:

  • Acquaintance with (TD)DFT and post-DFT (GW, BSE) methods.
  • Some experience with programming in a team, in a large-scale software package (>100,000 lines of code).
  • Working knowledge of Fortran(90)
  • General programming skills (UNIX, debugging, etc.).
  • Team player, with good two-way communication skills, highly self-motivated and able to work independently with excellent time management skills.

Further information, applying

Those interested in this position are encouraged to contact project partners for further information:

  • Prof. L. Visscher
  • SCM, Dr. S.J.A. van Gisbergen, CEO

Detailed information on SCM and its software can be found at https://www.scm.com/. For the actual application please fill in the form at https://werkenbij.vu.nl/ad/sequoia/7lh5ek. The application procedure will run until the position is filled. Applications should contain a CV, data to support that you are an excellent young scientist, a letter explaining the detailed motivation for applying, a list of publications, and last but not least a clear and complete summary of your programming and method development experience (as opposed to using standard existing software). References may be requested at a later stage.

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