Postdoc: Reactive scattering with electronic friction – Leiden University – Leiden

  • Leiden

Leiden University

The Faculty of Science Leiden and Leiden Institute of Chemistry are looking for a postdoc

Reactive scattering with electronic friction
The project revolves around recent work in Jörg Meyer’s group on non-adiabatic effects on reactive scattering of small molecules on metal surfaces [1-3]. Even in the weakly non-adiabatic regime, electron-hole pair excitations in the metal surface can have a pronounced effect on the dissociative chemisorption probabilities depending on how electronic friction coefficients are determined [1,2]. In this project, these insights are to be extended towards other incident conditions, i.e., mainly higher incidence energies, which requires the development and implementation of a new machine-learning model to represent the tensorial electronic friction coefficients of (diatomic) molecules. Despite of its very fundamental scientific character this work is of interest to a large industrial partner with whom we have established an extensive collaboration. It is going to be embedded in our team of theoretical and computational both chemists and physicists in the Theoretical Chemistry group, providing opportunities to learn from each other and a lot of potential for collaboration(s). Thanks to our access to considerable computational resources both in house and at the national level, computing time is not expected to be a bottle neck.

[1] N. Gerrits, J. I. Juaristi, and J. Meyer, Electronic Friction Coefficients from the Atom-in-Jellium Model for Z = 1 – 92, Phys. Rev. B 102, 155130 (2020). DOI:
[2] P. Spiering, K. Shakouri, J. Behler, G.-J. Kroes, and J. Meyer, Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N2 from Ru(0001), J. Phys. Chem. Lett. 10, 2957 (2019). DOI:
[3] P. Spiering and J. Meyer, Testing Electronic Friction Models: Vibrational De-Excitation in Scattering of H2 and D2 from Cu(111), J. Phys. Chem. Lett. 9, 1803 (2018). DOI: 1

Work and profile
The successful candidate has well-developed and programming skills in Python and at least one other “fast” programming language (in particular Fortran or C) – proven by the candidate’s PhD or other previous projects. These skills are essential for the development and implementation of a new machine-learning model to represent the tensorial electronic friction coefficients of (diatomic) molecules on metal surfaces. Ideally, the candidate also has prior knowledge about machine learning and its applications in its nowadays typical applications in computational chemistry.

Additional selection criteria:

  • background in density functional theory calculations, ideally for adsorption on metal surfaces,
  • basic understanding of molecular dynamics (MD), whereby Langevin MD would be advantageous,
  • good presentation and writing skills demonstrated by scientific track record,
  • good team-player in an international research team.
  • Description of organisation and terms of employment
    The position starts by September 1st or earlier upon mutual agreement. We offer a position for 12 months and upon satisfactory performance to be extended for 5 more months. You will be appointed in accordance with the Collective Labour Agreement for Dutch Universities. The salary ranges from € 3.226,- to € 5.090,- gross per month, depending on experience (pay scale 10).

    Leiden University offers an attractive benefits package with additional holiday (8%) and end-of-year bonuses (8.3 %), training and career development. Our individual choices model gives you some freedom to assemble your own set of terms and conditions. For international spouses we have set up a dual career programme. Candidates from outside the Netherlands may be eligible for a substantial tax break.

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