We are seeking a highly motivated PhD candidate to join a research project at the interface of quantum chemistry, density functional theory, and wavefunction-based electronic-structure methods. The successful candidate will contribute to the development of accurate and reliable computational approaches for the study of molecular properties, with particular emphasis on challenging electronic-structure problems relevant to spectroscopy, nonlinear optical properties, and transition-metal chemistry.

The PhD project will revolve around three interconnected research directions. First, the candidate will work on the development and application of multireference methods for the calculation of molecular properties, especially nonlinear optical properties, with the aim of improving the description of systems where single-reference approaches are insufficient. Second, the candidate will contribute to the design of density functional approximations free from spurious numerical artifacts in energy derivatives, enabling more robust and trustworthy calculations of vibrational and response properties. Third, the project will address the development of decision criteria for the use of double-hybrid density functional methods in transition-metal chemistry, with the goal of identifying when their additional computational cost is justified by a clear gain in accuracy.

Overall, the position offers the opportunity to work on the theoretical foundations of modern quantum chemistry while also addressing practical questions in method assessment and selection. Depending on the candidate's profile and interests, the work may involve methodological development, benchmarking, implementation, and applications to chemically relevant systems.

Candidate profile

  • Master's degree in chemistry, physics, materials science, or a related field. Candidates from the European TCCM master and the MACMoM are specially encouraged to apply.
  • Strong interest in theoretical and computational chemistry.
  • Background in quantum chemistry and electronic-structure methods.
  • Programming skills in Python and/or Fortran are highly desirable.
  • Interest in method development, numerical analysis, and molecular-property calculations.

What we offer

  • A Ph.D. thesis under a FPI contract, co-supervised between Drs. Luis (IQCC), Ramos-Cordoba (IQAC-CSIC), and Matito (DIPC).
  • Participation in an active international research environment across three Spanish laboratories working in theoretical chemistry: IQCC (University of Girona), IQAC-CSIC (Barcelona), and DIPC (Donostia), integrated in the Molecular Properties Virtual Laboratory.
  • Training in advanced wavefunction-based and density-functional methods through local courses and summer and winter schools, providing strong preparation for the postdoctoral stage.
  • Exposure to method development, high-performance computing, and chemically relevant applications.
  • Opportunities for collaboration with other international laboratories, participation in conferences, and scientific publishing in top-tier journals.

Important dates

  • Applications accepted until 30 November 2026.
  • The final resolution is expected before the end of 2026.
  • The successful candidate should start between January and July 2027.

Contact

Our laboratory

The Molecular Properties Virtual Lab consists of:

References

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