Applications are invited for a PhD fellowship/scholarship at Graduate School of Natural Sciences, Aarhus University, Denmark, within the Chemistry programme. The position is available from August 2026 or later.
Title:
PhD Positions in Quantum-Enhanced Computational Chemistry for Drug Discovery: From force fields and potential energy surfaces to vibrational free energies.
Research area and project description:
EarlyBirdd is a collaborative project between the companies Kvantify and Atom Computing, and the research groups of Frank Jensen and Ove Christiansen (Department of Chemistry, Aarhus University) aimed at developing new and improved computational tools for drug design. The overall goal is to combine conventional method developments with a focus on future integration with quantum computing methodologies.
Within the framework of EarlyBirdd, we are seeking enthusiastic and motivated PhD students to join and strengthen the research groups of Frank Jensen and Ove Christiansen from the fall of 2026. Possible research directions of the PhD students are:
1. Development and implementation of high-accuracy ab-initio derived force fields for molecular systems. Main supervisor: Frank Jensen
2. Development of Gaussian Process Regression (GPR) methods to boost accuracy and efficiency of potential energy surfaces including input and output of derivative information. Main supervisor: Ove Christiansen
3. Development of methods for computing quantum of free energies and entropic contributions to reactions, based on quantum statistical mechanics of anharmonic vibrational wave function theory. Main supervisor: Ove Christiansen
The above topics are rooted in conventional computational chemistry, with the aim of including quantum computational algorithms for boosting the performance, somewhat earlier for direction 3 compared to 1 and 2. The candidates are expected to have a solid background in theoretical/computational chemistry/physics, and experience in programming is considered an advantage.
You will be engaged in developing and implementing new theoretical models in close collaboration with the supervisor, other PhD students and postdocs, as well as EarlyBirdd partners. The research is embedded in a friendly and stimulating environment within a larger group of several PIs and their students, sharing common facilities at the Department of Chemistry.
Applicants must provide a motivation letter describing their general motivation and also prioritizing their interests in the three topics above.
For technical reasons, you must upload a project description. When - as here - you apply for a specific project, please simply copy the project description above, and upload it as a PDF in the application. If you wish to, you can indicate an URL where further information can be found.
Qualifications and specific competences:
Applicants should hold a Master’s degree—or have completed at least one year of a Master’s program—in computational chemistry, quantum chemistry, quantum physics, quantum computing, or a closely related discipline.
Strong programming experience is highly desirable, and applicants should specify their proficiency in relevant programming languages and the extent of their experience.
Given the mathematically and methodologically intensive nature of the PhD positions, candidates must clearly argue for their competences in these areas.
Applicants with a purely applied computational chemistry background and no other theory/software competences will not be successful.
Place of employment and place of work:
The place of employment is Aarhus University, and the place of work is The place of employment is Aarhus University, and the place of work is Department of Chemistry, Langelandsgade 140, DK-8000 Aarhus C, Denmark.
Contacts:
Applicants seeking further information for this project are invited to contact: Professor Ove Christiansen, ove@chem.au.dk, Frank Jensen frj@chem.au.dk.
How to apply:
For information about application requirements and mandatory attachments, please see the Application guide. Please read the Application guide thoroughly before applying.
When ready to apply, go to https://phd.nat.au.dk/for-applicants/apply-here/ (Note, the online application system opens 1 March 2026)
Please note:
At the Faculty of Natural Science at Aarhus University, we strive to support our scientific staff in their career development. We focus on competency development and career clarification and want to make your opportunities transparent. On our website, you can find information on all types of scientific positions, as well as the entry criteria we use when assessing candidates. You can also read more about how we can assist you in your career planning and development.
Aarhus University’s ambition is to be an attractive and inspiring workplace for all and to foster a culture in which each individual has opportunities to thrive, achieve and develop. We view equality and diversity as assets, and we welcome all applicants. All interested candidates are encouraged to apply, regardless of their personal background.
