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.
Click here to go to the website of the Faculty of Applied Sciences.
Conditions of employment
- 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. .
Additional information
If you would like more information about this vacancy or the selection procedure, please contact Maristella Alessio, via Afdeling-QN-tnw@tudelft.nl.
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 via the application button and 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.
TECHNICAL & MARKET ANALYSIS | Appended by Quantum.Jobs
The structural emergence of Postdoctoral Researchers in Physical and Theoretical Chemistry addresses a fundamental computational bottleneck at the intersection of quantum nanoscience and molecular device design. As the global deep-tech sector advances toward spin-based quantum hardware and molecular magnets, resolving heavy-element electronic structures becomes critical for establishing predictive design frameworks. This role type serves as an essential translational research bridge, linking high-level ab initio electronic structure theory with the physical realization of high-anisotropy molecular materials. By advancing relativistic quantum chemistry models, such research mitigates early-stage material failure risks and accelerates technology readiness level progression for spin-based quantum technologies. Ecosystem workforce reports emphasize that expertise in post-Hartree-Fock methodologies is indispensable for overcoming classical simulation boundaries in complex f-element systems.
Within the broader quantum technology value chain, physical and theoretical chemistry research occupies a foundational role in the discovery and validation layer. The commercialization of next-generation molecular quantum devices depends heavily on precise modeling of spin-orbit coupling, scalar relativistic effects, and multi-reference electron correlation. Without robust theoretical benchmarks, experimental synthesis of lanthanide-based single-molecule magnets remains reliant on empirical trial-and-error, creating substantial latency in material design pipelines.
Macro-level constraints across the sector center on the steep computational scaling of high-level wave function theories and the shortage of researchers skilled in relativistic electronic structure coding. Public funding frameworks and national quantum initiatives increasingly emphasize the need for open, interoperable algorithmic tools capable of capturing fine-structure phenomena in open-shell systems. Current industry focus lies on bridging classical and quantum capabilities at scale, ensuring theoretical models seamlessly interface with periodic materials and embedding environments.
Furthermore, academic research institutes such as TU Delft serve as critical talent engines and knowledge anchors within regional quantum innovation hubs. By systematically validating advanced theoretical frameworks against baseline molecular benchmarks, research groups reduce foundational uncertainty for downstream quantum hardware developers. This structural positioning ensures that fundamental physical insight directly supports long-term ecosystem scalability and strategic technology sovereignty.
The technical architecture for this role type integrates high-level post-Hartree-Fock electronic structure methods, specialized spin-orbit coupling treatments, and scalar relativistic theories into unified simulation frameworks. Expertise in equation-of-motion coupled-cluster theory combined with exact two-component formulations provides the computational leverage required to model complex magnetic anisotropies and open-shell lanthanide systems. These capabilities enable the accurate prediction of energy level splittings, spectroscopic transitions, and spin-inversion barriers, which are vital for designing resilient molecular qubits and single-molecule magnets.
Additionally, this technical domain bridges pure theoretical chemistry with scientific software development and quantum embedding methodologies. Extending electronic structure codes to periodic density functional theory environments or point-charge lattice fields allows for the seamless translation of isolated molecular properties into realistic solid-state and device architectures. Mastery over these specialized computational interfaces optimizes throughput across interdisciplinary teams, ensuring that software implementations maintain numerical stability, algorithmic efficiency, and structural reproducibility across high-performance computing clusters. - Accelerates the deterministic transition of molecular single-molecule magnets into functional quantum device architectures
- Mitigates early-stage material design risks by establishing rigorous first-principles theoretical benchmarks
- Enhances the accuracy of relativistic electronic structure simulations for heavy-element and lanthanide-based systems
- Facilitates the integration of advanced coupled-cluster methodologies with periodic and embedded quantum material frameworks
- Reduces development latency in the discovery of high-anisotropy spin systems for next-generation technology pipelines
- Optimizes high-performance computing utilization through the refinement of computationally efficient relativistic algorithms
- Strengthens cross-disciplinary alignment between theoretical chemistry research and experimental nanoscience validation
- Improves the predictability of spin-inversion barriers and magnetic properties in open-shell molecular architectures
- Supports European deep-tech ecosystem resilience through the generation of high-authority quantum software protocols
- Drives the standardization of benchmark datasets for relativistic spin-orbit coupling models in heavy-atom chemistry
- Expands the operational scope of post-Hartree-Fock methods to complex solid-state and surface-embedded environments
- Cultivates specialized technical leadership to sustain long-term academic and industrial quantum workforce pipelinesIndustry Tags: Theoretical Chemistry, Quantum Nanoscience, Relativistic Quantum Chemistry, Molecular Magnetism, Electronic Structure Theory, Coupled-Cluster Theory, Lanthanide Chemistry, Spin-Orbit Coupling, Quantum Materials
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