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

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.

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.

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.

Duration of contract is 2 years. Temporary. A job of 38-40 hours per week. Salary and benefits are in accordance with the Collective Labour Agreement for Dutch Universities. An excellent pension scheme via the ABP. The possibility to compile an individual employment package every year. Discount with health insurers on supplemental packages. Flexible working week. Every year, 232 leave hours (at 38 hours). You can also sell or buy additional leave hours via the individual choice budget. Plenty of opportunities for education, training and courses. Partially paid parental leave Attention for working healthy and energetically with the vitality program. Will you need to relocate to the Netherlands for this job? TU Delft is committed to make your move as smooth as possible! The HR unit, Coming to Delft Service , offers information on their website to help you prepare your relocation. In addition, Coming to Delft Service organises events to help you settle in the Netherlands, and expand your (social) network in Delft. A Dual Career Programme is available, to support your accompanying partner with their job search in the Netherlands.  .

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