PostDoc - Natural Orbital Functional Dynamics on Quantum Computers (Open)

We are seeking a motivated and talented postdoctoral researcher to join the Natural Orbital Functional Dynamics on Quantum Computers project, a cutting-edge initiative that integrates natural orbital functionals with quantum computing to advance molecular dynamics simulations in both ground- and excited-state systems. The project addresses the limitations of classical computational methods by leveraging quantum algorithms, such as those based on the Variational Quantum Eigensolver, to enable scalable, resource-efficient simulations of complex chemical systems, including photochemical reactions and catalysis.

The selected candidate will contribute to the development and implementation of quantum algorithms incorporating natural orbital functionals, including the formulation of analytical gradients and nonadiabatic couplings for reliable nuclear propagation. The work will involve both methodological innovation and application, from validating small molecular systems to scaling up simulations for real-world relevance. This position offers the opportunity to work in an interdisciplinary environment at the interface of quantum chemistry, quantum computing, and algorithm development, with access to state-of-the-art infrastructure, including the imminent deployment of a 127-qubit quantum computer at Ikerbasque in Donostia/San Sebastián.

We are looking for candidates with a background in quantum chemistry, computational physics, and quantum information science, and a strong interest in contributing to transformative research in the rapidly evolving field of quantum computational chemistry.

The ideal candidate should have:

• A solid foundation in quantum chemical methods based on reduced density matrices
• Proficiency in scientific programming, including experience with Fortran 90, C, and Python
• Familiarity with modern parallel computing techniques, such as GPU programming
• Hands-on experience running chemical simulations and analyzing electronic structure data

A demonstrated passion for advancing quantum chemistry through the development of next-generation computational methods, including quantum computing and machine learning, and their application to challenging chemical problems, is essential.

• Estimated annual gross salary: Salary is commensurate with qualifications and consistent with our pay scales
• Target start date: 2025/06/01

We provide a highly stimulating research environment, and unique professional career development opportunities.

We offer and promote a diverse and inclusive environment and welcomes applicants regardless of age, disability, gender, nationality, ethnicity, religion, sexual orientation or gender identity.

Prof. Mario Piris

Interested candidates should submit an updated CV and a brief statement of interest to the following application email below. 

Reference letters are welcome but not indispensable.

The reference of the specific opening to which the candidate is applying should be stated in the subject line, and the application must be received before the application deadline.

Although candidates are welcome to contact the project supervisors to know further details about the proposed research activity, please be aware that the application will be evaluated only if it is submitted directly to the email address listed below as application email.

• Reference: 2025/25
• Application deadline: 2025/05/27
• Application email: jobs.research@dipc.org

Applications received by the deadline will be evaluated by a Committee designed by the DIPC board on the basis of the following criteria:

• CV of the candidate (40%)
• Adequacy of the candidate’s scientific background to the project (40%)
• Reference letters (10%)
• Other: Diversity in gender, race, nationality, etc. (10%)

Evaluation results will be communicated to the candidates soon after. Positions will only be filled if qualified candidates are found.

The DIPC may revoke its decision if the candidate fails to join by the appointed time, in which case the position will be awarded to the candidate with the next highest score, provided it is above 50 (out of 100).

However, the selected candidate may keep the position if, in the opinion of the Selection Committee, the candidate duly justifies the reasons why he or she cannot join before the specified deadline, and as long as the project allows it.