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 8 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 the framework necessary to simulate molecular dynamics on complex-valued potential energy surfaces:

  • To model reactions involving unbound electrons, ab initio molecular dynamics simulations shall be carried out on the potential energy surfaces of electronic resonances.
  • The unique feature of these reactions is that nuclear motion (governed by the real part of the energy) competes with electron loss (governed by the imaginary part of the energy). 
  • To model the later process, a surface hopping approach shall be developed and integrated within existing molecular dynamics schemes.
  • Our existing complex-valued Hartree-Fock code shall be extended to Kohn-Sham density-functional theory to enable a more accurate description. 

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 molecular dynamics simulations is highly desirable.
  • Experience with electronic-structure theory is desirable but not necessarily required.
  • The project can be tailored to fit the expertise, scientific background, and interest of the successful applicant.


Fellowship 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 another year after a positive evaluation for a total duration of two years. Competitive salary commensurate with experience and according to the rules and regulations of KU Leuven.


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 November 13, 2020 via the
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  • Employment percentage: Voltijds
  • Location: Leuven
  • Apply before: November 13, 2020
  • Tags: Chemie

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