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Postdoc in Physical and Theoretical Chemistry, Department of Quantum Nanoscience, TU Delft
Postdoctoral Position in Physical and Theoretical Chemistry, Department of Quantum Nanoscience, TU Delft.
Job description
One postdoctoral position is available in my group at the Department of Quantum Nanoscience, TU Delft, to investigate electronic structure and spin-orbit/scalar relativistic effects in lanthanide-containing molecular and periodic systems.
Molecules and atoms with unpaired electrons exhibit a net magnetic moment and serve as the building blocks of molecular quantum devices for next-generation technologies. While both transition-metal and lanthanide complexes can behave as molecular magnets, lanthanide systems have recently gained greater attention due to their larger magnetic anisotropies (i.e. higher barriers to spin inversion).
First-principles analysis of correlated molecular and quantum materials containing lanthanide centers poses significant challenges due to the need to describe spin-orbit coupling (SOC), scalar relativistic effects, and both dynamic and non-dynamic correlation. In this work, we apply equation-of-motion coupled-cluster (EOM-CC) methods to adequately account for electron correlation. Furthermore, for lanthanide systems, we will use a two-step state-interaction treatment of SOC, while scalar relativistic effects will be included via the spin-free exact two-component theory in its one-electron variant (SFX2C-1e), thereby extending the scope of EOM-CC to lanthanide molecular magnets. While the SFX2C-1e model has been recently used to model core-level spectra, its combination with EOM-CC for molecular magnets has lagged behind. We will link EOM-CC to SFX2C-1e and validate its accuracy against previous benchmarks for small molecules like PtH. This approach is general and can be directly combined with EOM-CC embedded in point charges, or in periodic DFT for periodic systems.
The postdoc position is for two years. The starting date is negotiable but should preferably be 01.11.2026.
Job requirements
PhD in Chemistry, Physics, Materials Science, or a related discipline.
Strong background in electronic structure methods and molecular simulations.
Experience with post-Hartree-Fock methods (ideally CC and EOM-CC) and with quantum embedding strategies is highly desirable.
Knowledge of heavy-metal/lanthanide chemistry and spin-related effects (SOC and scalar relativistic effects) is highly desirable.
Experience with scientific programming is highly desirable.
Strong analytical, problem-solving, and communication skills.
Ability to work independently as well as in multidisciplinary research teams.
Interest in supervising Master's and PhD students, and in collaborating on grant writing and applications.
TU Delft (Delft University of Technology)
Working at TU Delft means contributing to solutions that really make a difference.
For over 180 years, we have been training engineers who make an impact worldwide in companies, government bodies, or as entrepreneurs. Our alumni turn knowledge into concrete solutions for the challenges of today and tomorrow. These challenges are changing rapidly. That is why we focus on themes such as energy, climate, digitalisation, artificial intelligence (AI), and smart mobility every day. Our education and research are directly aligned with what society needs now and in the future.
At TU Delft, our people make the difference. With their knowledge and curiosity, our staff provide a high-quality education and conduct pioneering research that extends beyond the campus. You will have the opportunity to take the initiative, work with others, and grow as a professional. Working at TU Delft means join an international community of professionals and students. Together, we create knowledge, innovations, and solutions that help move the world forward.
Faculty Applied Sciences
With more than 1,100 employees, including 150 pioneering principal investigators, as well as a population of about 3,600 passionate students, the Faculty of Applied Sciences is an inspiring scientific ecosystem. Focusing on key enabling technologies, such as quantum- and nanotechnology, photonics, biotechnology, synthetic biology and materials for energy storage and conversion, our faculty aims to provide solutions to important problems of the 21st century. To that end, we educate innovative students in broad Bachelor's and specialist Master's programmes with a strong research component. Our scientists conduct ground-breaking fundamental and applied research in the fields of Life and Health Science & Technology, Nanoscience, Chemical Engineering, Radiation Science & Technology, and Engineering Physics. We are also training the next generation of high school teachers.
about this vacancy or the selection procedure, please contact Maristella Alessio, via
[email protected].
Application procedure
If you want to be part of a vibrant, dynamic, and highly interdisciplinary environment, push yourself to grow independently, and contribute to frontier research in quantum nanoscience, please apply no later than 24 August 2026 upload the following documents:
A cover letter in which you describe your personal motivation and specific qualifications for this position (max 1 page)
CV
Link to PhD thesis (please also include a brief description of previous research, maximum 1-2 pages)
Copies of two journal/conference publications relevant for this position.
You can address your application to Maristella Alessio.
Please note:
You can apply online. We will not process applications sent by email and/or post.
As part of knowledge security, TU Delft conducts a risk assessment during the recruitment of personnel. We do this, among other things, to prevent the unwanted transfer of sensitive knowledge and technology. The assessment is based on information provided by the candidates themselves, such as their motivation letter and CV, and takes place at the final stages of the selection process. When the outcome of the assessment is negative, the candidate will be informed. The processing of personal data in the context of the risk assessment is carried out on the legal basis of the GDPR: performing a public task in the public interest. You can find more information about this assessment on our website about knowledge security.
Please do not contact us for unsolicited services.
Faculty/Department: Faculty of Applied Sciences
Salary range: € 3706 - € 5760
Submission is possible until: 24 Aug 2026
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