Research Collaborator - Development of a Natural Orbital Functional Framework for Correlated Periodic Systems (Open)

This position is part of a research initiative that aims to push the boundaries of electronic structure theory by extending the Natural Orbital Functional (NOF) framework to periodic systems. While NOF theory has proven effective for molecular systems, its application to solids remains an open challenge due to N-representability constraints and the need for size-consistent functionals. The project focuses on building a robust and predictive NOF methodology that respects fundamental theoretical requirements in the context of periodic boundary conditions. In particular, the goal is to integrate the Generalized Natural Orbital Functional (GNOF) into a formalism that can handle crystalline environments, combining elements of localized and delocalized orbital treatments as required by different classes of materials. The selected candidate will contribute to the theoretical development, numerical implementation, and validation of the proposed methods through benchmark studies on model systems such as polymers and low-dimensional solids. This work will support long-term progress toward reliable quantum-chemical tools for studying electronic correlation in materials with periodic structure. A passion for transforming quantum chemistry through the development of next-generation methods, including quantum computing and machine learning, and their application to challenging problems in chemistry is highly desirable.

The ideal candidate should hold a degree in theoretical chemistry, chemical physics, or a closely related field, with solid knowledge of quantum mechanics and many-body theory. Prior experience in electronic structure methods is highly desirable, particularly in approaches beyond standard DFT, such as reduced density matrix functional theory (RDMFT). Candidates should be familiar with periodic systems and concepts such as Bloch functions, Brillouin zone sampling, and periodic boundary conditions. Experience with quantum chemistry or solid-state physics codes, either as a user or developer, will be considered a strong asset. Good programming skills (preferably in Fortran, with optional knowledge of Python for prototyping or analysis) are important, along with the ability to read and write scientific publications in English. We value candidates who are proactive, capable of working both independently and as part of a team, and who are eager to contribute to the development of reliable and efficient methodologies for the study of extended correlated systems. A passion for transforming quantum chemistry through the development of next-generation methods, including quantum computing and machine learning, and their application to challenging problems in chemistry is highly desirable.

• Estimated annual gross salary: Salary is commensurate with qualifications and consistent with our pay scales
• Target start date: 2026/01/01

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.

The candidate will work with Ikerbasque Research Professor Mario Piris Silvera.

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: 2025/65
• Application deadline: 2025/10/21
• 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.