Postdoctoral Position in Theoretical Chemistry of Unbound Electrons

Catholic University of Leuven Department of Chemistry

The Division of Quantum Chemistry and Physical Chemistry within the Department of Chemistry consists of seven professors and many Ph.D. students and postdoctoral researchers of various international background. In particular, the successful candidate will be part of the ERC Starting Grant T-CUBE (Theoretical Chemistry of Unbound Electrons) under the supervision of Prof. Dr. Thomas Jagau. This research group currently comprises 7 researchers. The project T-CUBE aims at the theoretical modeling of processes involving the electronic continuum in terms of electronic resonances, that is, states with complex-valued energy.


The successful candidate is expected to take the lead in developing and implementing a hybrid basis consisting of Gaussian functions and a grid-based approach.
  • Gaussian type orbitals (GTOs) are common in molecular electronic-structure theory but not ideally suited for electronic resonances.
  • A major problem of GTO-based approaches for resonances consists in unphysical dependencies on technical parameters.
  • This is in contrast to approaches relying on B splines or finite-element discrete variable (FE-DVR) representations where no parameter dependencies are observed.
  • On the other hand, these latter approaches are not ideal for describing polyatomic molecules.
  • To combine the advantages of GTOs and grid-based approaches, we aim to treat electronic resonances in a hybrid basis where GTOs enable a compact representation of molecular electronic structure, whereas B splines or a FE-DVR describe the coupling to the continuum.
The successful candidate will also assist in other research and teaching activities such as guidance of M.Sc. and B.Sc. students.


  • Applicants should hold a Ph.D. degree in theoretical chemistry or theoretical physics or an equivalent degree.
  • Good programming skills (preferably C++) are highly desirable.
  • Experience with B splines or finite-element discrete variable representation or similar approaches is highly desirable.
  • Experience with electronic-structure methods based on Gaussian orbitals is desirable but not necessarily required.
  • The project can be tailored to fit the expertise, scientific background, and interest of the successful applicant.


We offer a scholarship as postdoc in the Division of Quantum Chemistry and Physical Chemistry within the Department of Chemistry for one year. The position can be extended for two more years after a positive evaluation for a total duration of three years.


For more information please contact Prof. dr. Thomas Jagau, tel.: +32 16 32 79 39, mail:

You can apply for this job no later than June 15, 2020 via the
KU Leuven seeks to foster an environment where all talents can flourish, regardless of gender, age, cultural background, nationality or impairments. If you have any questions relating to accessibility or support, please contact us at
  • Employment percentage: Voltijds
  • Location: Leuven
  • Apply before: June 15, 2020
  • Tags: Chemie