PhD Positions in Theoretical Chemistry and Physics (ERC-Funded)

At the Department of Quantum Nanoscience, TU Delft, three ERC-funded PhD positions in theoretical chemistry and physics are available in the Alessio group.

These positions focus on investigating the electronic structure and magnetic behavior of molecular and atomic spins on surfaces as part of the ERC project SPINOCCHIO, “A new quantum chemical approach to spins on surfaces.”

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. As the design principles for long-lived molecular magnets become clearer, the next challenge is assembling these units into spin lattices via surface deposition and addressing their magnetic behavior at the single-molecule level. Recent advances in EPR-STM techniques have enabled the manipulation of individual spins and spin arrays on surfaces.

However, the current theoretical toolkit for molecular magnetic materials lags behind these experimental breakthroughs. DFT fails to capture strong correlation, while wave function-based methods are computationally prohibitive for strongly-correlated materials.

This project aims to advance understanding of the static and dynamic behavior of spins on surfaces and surface spin arrays. These systems, which represent real molecular quantum devices comprising hundreds of atoms and multiple magnetic centers, pose a huge dilemma in quantum chemistry between system size and complexity. To overcome this challenge, a new quantum chemical approach will be developed that combines periodic quantum embedding with a coarse-grained treatment of strong correlation. Equipped with these new tools, the research will investigate how the surface affects the magnetic behavior and spin relaxation of the magnetic adsorbate. Moreover, it will explore light-induced phenomena key to the optical control of individual spins. This knowledge will guide the design of magnetically stable and optically addressable spins on surfaces, bringing molecular quantum technologies closer to fruition.

Depending on fit, successful candidates may contribute to one or more of the following research programmes:

1. Investigate the effect of the environment on the magnetic behavior of spins on surfaces by developing a new periodic quantum embedding that combines equation-of-motion coupled-cluster (EOM-CC) theory with periodic DFT (pbcEOM-CC).
2. Quantify spin-phonon couplings of spins on surfaces—the bottleneck to modeling spin relaxation—by developing a new approach using pbcEOM-CC and a state-interaction treatment of the spin-spin, spin-orbit, and Zeeman interactions.
3. Develop new optical cycles for achieving optical addressability of individual spins on surfaces by investigating the interplay between optical excitations and both radiative and non-radiative decay pathways within the pbcEOM-CC framework.
4. Enable a cost-effective treatment of magnetic exchange interactions in surface spin lattices by employing a coarse-grained strategy and building effective Hamiltonians in a model subspace from pbcEOM-CC wave functions. This strategy, combined with the static and dynamic description of adsorbed spins, will guide the bottom-up, atom-by-atom preparation and control of molecular quantum devices.

The PhD positions are for four years each. The starting date is negotiable. The candidate working on the first programme should preferably start on 01.10.2026, while the other two positions can be delayed by up to six months.

Job requirements

• MSc degree in Chemistry, Physics, Materials Science, or a related discipline.
• Strong background in condensed matter theory, electronic structure methods, many-body physics, and molecular simulations.
• Knowledge of magnetism and open-shell systems is highly appreciated.
• Experience with computational methods and scientific programming is highly desirable.
• Strong analytical, problem-solving, and communication skills.
• Ability to work independently as well as in multidisciplinary research teams.

TU Delft as an employer

At TU Delft, staff contribute to high-quality education and pioneering research, with opportunities to take initiative, collaborate, and grow professionally in an international academic community.

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. It focuses on key enabling technologies such as quantum- and nanotechnology, photonics, biotechnology, synthetic biology, and materials for energy storage and conversion.

Its scientists conduct fundamental and applied research in Life and Health Science & Technology, Nanoscience, Chemical Engineering, Radiation Science & Technology, and Engineering Physics.

Conditions of employment

Doctoral candidates will be offered a 4-year period of employment in principle, in the form of 2 employment contracts. An initial 1.5-year contract includes an official go/no-go progress assessment within 15 months, followed by an additional contract for the remaining 2.5 years assuming performance requirements are met.

As a PhD candidate, you will be enrolled in the TU Delft Graduate School, which provides an inspiring research environment with an excellent team of supervisors, academic staff, and a mentor. The Doctoral Education Programme is aimed at developing transferable, discipline-related, and research skills.

TU Delft also offers a customisable compensation package, discounts on health insurance, and a monthly work costs contribution. Flexible work schedules can be arranged.

As part of knowledge security, TU Delft conducts a risk assessment during the recruitment of personnel to help prevent the unwanted transfer of sensitive knowledge and technology. The assessment is based on information provided by candidates, 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.