Postdoc in Physical and Theoretical Chemistry, Department of Quantum Nanoscience, TU Delft

Postdoctoral position in Physical and Theoretical Chemistry at the Department of Quantum Nanoscience, TU Delft

One postdoctoral position is available in 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, equation-of-motion coupled-cluster (EOM-CC) methods will be applied to adequately account for electron correlation. Furthermore, for lanthanide systems, a two-step state-interaction treatment of SOC will be used, 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. The project 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

At TU Delft, people make the difference. With their knowledge and curiosity, staff provide 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 while joining an international community of professionals and students.

Faculty Applied Sciences

The Faculty of Applied Sciences is an inspiring scientific ecosystem with more than 1,100 employees, including 150 principal investigators, and about 3,600 students. The faculty focuses on key enabling technologies such as quantum- and nanotechnology, photonics, biotechnology, synthetic biology, and materials for energy storage and conversion. Its 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.

Conditions of employment

• Duration of contract: 2 years. Temporary appointment.
• Excellent pension scheme via the ABP.
• Possibility to compile an individual employment package every year.
• Discount with health insurers on supplemental packages.
• Flexible working week.
• 232 leave hours per year based on a 38-hour week, with the option to sell or buy additional leave hours via the individual choice budget.
• Plenty of opportunities for education, training and courses.
• Partially paid parental leave.
• Attention to healthy and energetic working through the vitality program.
• Support for relocation to the Netherlands through the Coming to Delft Service, including information and events to help you settle in and expand your network in Delft.
• A Dual Career Programme is available to support an accompanying partner with their job search in the Netherlands.