PhD Position (m/f/d) | Theoretical and computational chemistry for enlightening open-shell 3d metal complexes through compressed ligand fields

Young Researchers Stuttgart
Chemistry Solid State Research & Material Sciences Particle, Plasma and Quantum Physics

Job Code: 09.22

Job Offer from August 11, 2022

The Max Planck Institute for Solid State Research (MPI-FKF) in Stuttgart, Germany, is an internationally renowned institute of the Max Planck Society for the Advancement of Science with a staff of 500 working in the field of fundamental research in chemistry and physics. Our Electronic Structure Theory Department, led by Prof. Ali Alavi, is inviting applications for a fully funded PhD position (m/f/d) in the field of theoretical and computational chemistry for enlightening open-shell 3d metal complexes through compressed ligand fields.

The three years DFG-funded project is headed by Dr. Giovanni Li Manni, group leader at the Electronic Structure Theory Department. The project involves massively parallel quantum chemistry modeling and aims at understanding photo-induced processes and the evolution of electronically excited states. Novel theoretical tools for the investigation of these processes will be developed as part of the PhD project, with particular focus on multi-configurational (CAS-like) wave functions and prediction of oscillatory strengths in electronic transitions. While entirely computational, the project is part of a consortium in collaboration with experimental colleagues from the Bayreuth University. New photoactive species with potential photo-switch or catalytic applications are synthesized, characterized experimentally and their electronic properties investigated in depth with our state-of-the-art theoretical tools, including stochastic methods based on FCIQMC developed in our department.

Your profile

  • MSc degree in Chemistry, Physics or Computer Science or similar fields
  • Good knowledge of molecular electronic spectroscopy and transition metal chemistry
  • Experience with theoretical/computational chemistry
  • Motivation to learn/develop novel methodologies for highly multi-reference systems
  • Programming skills (Fortran, C, C++, Python and similar)
  • A keen interest in collaboration with experimental groups
  • Good knowledge of the English language

What we offer

The successful candidate will have the unique opportunity to develop advanced quantum chemistry methods while keeping a solid foot on the chemistry ground with focus on open-shell 3d metal complexes featuring compressed ligand fields. The selected student will develop code within the OpenMolcas chemistry software package and the NECI program. The student will find a vibrant research environment with access to world-class computational resources and a modern, English-speaking structured PhD program with no tuition costs.

The Electronic Structure Theory Department at MPI-FKF offers a stimulating scientific environment with over 20 PhD students and postdocs. MPI-FKF is committed to supporting a balanced work and family/personal life. We offer free in-house language courses, as well as fitness, yoga and sports groups.

The starting date is flexible; however, September / October 2022 is preferred.

The Max Planck Society is committed to increasing the number of individuals with disabilities in its workforce and therefore encourages applications from individuals with disabilities. The Max Planck Society endeavors to achieve gender equality and diversity. Furthermore, the Max Planck Society seeks to increase the number of women in areas where they are underrepresented and therefore explicitly encourages women to apply.


Applications will be reviewed on a rolling basis until the position is filled.

Interested candidates should send as a single PDF a cover letter (explaining background and motivation), CV, list of publications, MSc and BSc certificates, transcripts (in English or German) and the name of at least one referee (recommendation letters are welcome) to . Moreover, interested students are invited to complete the application via the IMPRS portal.

For further information and questions, please contact Dr. Giovanni Li Manni.

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