PostDoc - Electron Correlation Measures as a Yardstick to Develop Electronic Structure Methods (Open)

Møller–Plesset second-order perturbation theory (MP2) is one of the most popular and successful methods in computational chemistry, but it is not without disadvantages. It fails to capture nondynamic correlation, overestimates dispersion interactions in strongly polarizable systems, and inaccurately describes delocalized molecules. Spin-component scaling techniques improve MP2 energies by compensating for the fact that, in general, opposite-spin correlation plays a significantly greater role than same-spin correlation. On average, SCS-MP2 improves the reaction energies of small organic molecules, vibrational frequencies, thermodynamic properties, and π-stacking interactions; however, the optimal scaling values are known to be system-dependent, resulting in multiple SCS-MP2 methods. We have recently proposed improving the accuracy of SCS-MP2 by scaling the opposite-spin correlation [1] according to the amount of dynamic correlation as measured from recently developed correlation indices [2] that depend on the natural orbital occupations. The method, correlation-driven SCS-MP2 (CD-SCS-MP2), can effectively adapt to the system-specific nature of spin-scaling factors. In this project, we will extend this strategy to develop a new double-hybrid functional, which can be more effective than CD-SCS-MP2 in capturing dispersion interactions, retaining all the benefits from an adapted spin-scaling technique. We are looking for candidate with a Ph.D. in theoretical and computational chemistry (or molecular physics) to carried out this research. Skills on programming, development of electronic structure methods, in particular MP2, will be highly valued.

[1] Ramos-Cordoba, E., et al., Phys. Chem. Chem. Phys., 18, 24105 (2016)

[2] Paulau, A., et al., J. Chem. Theory Comput. 21, 9601 (2025)

We are looking for candidate with a Ph.D. in theoretical and computational chemistry (or molecular physics) to carried out this research. Skills on programming, development of electronic structure methods, in particular MP2, will be highly valued. Good background in mathematics, physics and programming in FORTRAN or Python are highly desirable.

• Estimated annual gross salary: Salary is commensurate with qualifications and consistent with our pay scales
• Target start date: 2026/02/01

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 quantum chemistry development (QCD) group is led by Prof. Eduard Matito (Ikerbasque) at the DIPC. The group works on the development of electronic structure methods, with focus on DFT, the measurement of electron correlation, the study of molecular properties, chemical bonding and aromaticity.

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: 2025/79
• Application deadline: 2025/12/30
• 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.