Postdoctoral Researcher in Theoretical Chemistry

Applications are currently welcome for a Postdoctoral research position in Theoretical Chemistry at the Faculty of Science and Leiden Institute of Chemistry in the Netherlands.

Plasma surface interactions (PSI) are of relevance in many industrial applications. PSI models currently used in engineering are empirically motivated and parameterized based on prototypical lab experiments. Consequently, they lack important chemical insights at the atomic scale as well as transferability. In principle, state-of-the-art electronic structure calculations based on density functional theory (DFT) are able to accurately describe all the aforementioned atomic-scale phenomena in a material-specific fashion. In practice, however, their high computational cost limits such calculations to very small length and time scales (nanometers and nanoseconds, respectively)

Coarse-graining the effect of the electrons on the chemical interactions into simplified interatomic potentials based on analytical expressions with a plethora of material-specific parameters allows to reduce the computational effort, but can also significantly limit the accuracy – in particular when it comes to describing the making and breaking of chemical bonds.

The goal of this program includes:

  • Development/extension of interatomic ML potentials to more than two elements;
  • Molecular dynamics simulations for threshold displacement energies in grains of supported Ru thin films;
  • Code optimization (if necessary).


The tasks for this position include:

  • Design, fabricate, test, and on-chip superconducting quantum devices
  • Experimentally realize a levitation compatible setup at cryogenic temperatures.
  • Publish academic papers and present at academic conferences;
  • Communicating closely and effectively with the team members; 
  • Assist with teaching and student supervision;
  • Provide daily supervision for PhD students on this project   
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  • Salary range from € 3.420 to € 4.490 gross per month,
  • They offer an attractive benefits package with additional holiday (8%) and end-of-year bonuses(8.3 %),
  • training and career development and sabbatical leave

Job Requirements

The Postdoctoral Researcher in Theoretical Chemistry must meet the following crieteria:

  • PhD degree in Physics or Chemistry;
  • Focus on and passion for machine learning in the context of materials modeling and its applications (in particular large-scale molecular dynamics simulations);
  • Excellent proficiency in English;
  • Experiences with large-scale computing facilities;
  • Scripting and programming skills (preferentially with Python or Julia);
  • Other desirable skills: DFT calculations for periodic systems (VASP etc.), Atomic Simulation Environment (ASE).

Application Process

Interested applicants can apply and ensure that they attach the following:

  • A letter of motivation;
  • An updated CV;
  • (email) addresses of two referees.

To apply as a Postdoctoral Researcher in Theoretical Chemistry, click here

Application Deadline: July 01, 2022.

For more information, visit the official site.

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