Vacancy for a PhD student: Development of molecular dynamics simulations with explicit-electron models

In the frame of a recently approved research project “Groundbreaking models for spectroscopy and charge transport in molecular dynamics simulations” by the principal investigators Prof. Dr. Ir. Toon Verstraelen and Dr. Jelle Vekeman, a Ph.D. position is available at the Center for Molecular Modeling of Ghent university.

Molecular dynamics is an exceptional simulation tool that connects fundamental physics with more applied research. It is the workhorse in our collaborations with experimental researchers to enrich their findings with computational predictions and insights. Such simulations rely on an interatomic force model, which is always a trade-off between computational efficiency, accuracy and the ability to describe all relevant physics. Recently, we proposed the electron Machine Learning Potential (eMLP), which reconciles these requirements in a unique way: it is not only fast and accurate, but also able to describe physical and chemical phenomena inaccessible to analogous models, such as spectra and charge transport.

The aim of your thesis is to develop new explicit electron models (mathematical framework, software implementation and parameter estimation) and to validate them with production simulations relevant to our collaborations with experimental research groups working on lubrication, batteries and porous materials. The central hypothesis is that explicit electron models offer a favourable balance between accuracy and computational cost for specific simulations of interest: ionic charge transport, vibrational spectroscopy (IR, Raman) and response properties of condensed phases (dielectric, piezoelectric and piezoionic properties).

You will carry out your research at the Center for Molecular Modeling (CMM), which is a multidisciplinary research center of around 40 researchers from the faculties of Science and Engineering and Architecture with molecular modeling interests. The CMM aims to model molecules, materials and processes at the nanoscale by bringing together physicists, chemists, (bio-)engineers and stimulating collaborations across disciplines. Within the CMM, collaborative research between researchers with various backgrounds and from various departments is pursued. This multidisciplinary collaborative mission is the DNA of the CMM and key to achieving scientific excellence in the field of molecular modeling.

What we can offer you:

  • You will work in a highly motivated and dynamic team, where you will be actively trained by different researchers in the team, which consists of various junior and senior researchers with diverse backgrounds.
  • You will have the opportunity to develop your skills through active participation in international conferences and international research stays at the most prominent universities worldwide with which we collaborate.
  • Interested candidates will also have the opportunity to contribute to the educational activities of the CMM, e.g. by helping with tutorials.
  • We offer a full-time position as a doctoral fellow, consisting of an initial period of 12 months, which - after a positive evaluation, will be extended to a total maximum of 48 months.
  • Your contract will start on 01/09/2024 at the earliest.
  • The fellowship amount is 100% of the net salary of an AAP member in equal family circumstances. The individual fellowship amount is determined by the Department of Personnel and Organization based on family status and seniority. A grant that meets the conditions and criteria of the regulations for doctoral fellowships is considered free of personal income tax. Click here for more information about our salary scales
  • All Ghent University staff members enjoy a number of benefits, such as a wide range of training and education opportunities, 36 days of holiday leave (on an annual basis for a full-time job) supplemented by annual fixed bridge days, bicycle allowance and eco vouchers. Click here for a complete overview of all the staff benefits (in Dutch).

Job profile

  • You are highly motivated to become an independent researcher and to contribute to fundamental research with the potential to address societal challenges, e.g. related to energy applications.
  • You have a strong academic record that demonstrates your potential to become an excellent researcher.
  • You have excellent communication skills and a strong motivation to collaborate both with researchers within the CMM and with external researchers in our network.
  • You have or will soon obtain your master’s degree in the field of Chemistry, CHemical Engineering, Physics, Physical Engineering, or similar study programs.
  • We are looking for candidates with a proactive working style, a willingness to look beyond the boundaries of their own discipline and a strong motivation to work in a multidisciplinary team
  • Experience with quantum chemistry software (Psi4, Qauntum Espresso, GPAW, …) and programming (Python, Pytorch, JAX, C++, ...) is an advantage. For students without modelling experience, we will provide active training during the first months.

How to apply

We would like to fill this position as soon as possible. Interested candidates are requested to prepare the following documents:

  1. A motivation letter
  2. A curriculum vitae
  3. Copies of the relevant diplomas and transcripts, i.e. certified records of your entire enrolment history at educational institutions. Diplomas and transcripts that are not in Dutch or English must be accompanied by an official Dutch or English translation.

The files must be saved in PDF format and named as follows:

[File number as listed above]_[Your name]_Application_PhD_eMLP_MD.pdf

All these documents must be sent before May 31, 2024 to with the following subject:

[PhD eMLP MD] Your name

Contact person

You can contact for questions about the vacancy. However, applications must be submitted to in the correct form as described above before May 31st, 2024.