Postdoctoral Researcher (m/f/x) – First-Principles Core-Level Spectroscopy of Functional Interfaces

Kurzbeschreibung

Share page Share on facebook Share on LinkedIn Share via email Faculty of Physics and Astronomy : Chair of Theoretical Physics / Computational Design of Functional Interfaces In order to fill a fixed-term position in part-time, full-time (39.83 hours/week = 100%) at the earliest possible date, we are looking for 1 Postdoctoral Researcher (m/f/x) – First-Principles Core-Level Spectroscopy of Functional Interfaces The successful applicant (m/f/x) will join the research group of Prof. Silvana Botti at the Research Center Future Energy Materials and Systems (RC FEMS) and the Ruhr University Bochum (RUB). The group develops first-principles methods to describe electronic excitations, spectroscopic signatures, and structure–property relations in materials and at functional interfaces. Core-level spectroscopies — X-ray absorption (XAS/XANES), X-ray photoelectron spectroscopy (XPS), and core-loss electron energy-loss spectroscopy (EELS/ELNES) — are among the few experimental probes that are element-specific and, at the same time, sensitive to the local chemical environment of the excited atom. Because the core hole is strictly localised, the resulting spectral fine structure encodes coordination, charge transfer, oxidation state, and local magnetic order at the single-atom level. Turning this sensitivity into quantitative structural information, however, requires theory: the interpretation of measured spectra rests on the accurate ab initio description of core-hole effects, core-exciton binding, multiplet structure, and electronic correlation. Existing approaches have been developed and validated largely for bulk compounds, whereas the systems of interest for energy conversion and catalysis are surfaces, interfaces, and defects, where symmetry breaking, hybridisation, and local charge redistribution reshape the spectra. The aim of this position is to close that gap. The successful candidate will develop and extend first-principles methods for core-level spectroscopy and establish their predictive accuracy for functional interfaces, including systems containing correlated and magnetic transition-metal elements. The developments will be implemented in existing electronic-structure and spectroscopy codes, released as documented open-source software, and validated against experimental spectra measured by partners at RUB and within RC FEMS. In perspective, these methods will provide the basis for using computed core-level spectra as fingerprints of local atomic arrangements at chemically complex alloy surfaces — an application currently being prepared with experimental groups on campus — so that the candidate will help shape the scientific direction of a planned collaborative research programme from the start. The newly founded Research Center focuses on developing innovative materials and systems for sustainable energy applications. The center’s research areas include photovoltaics, thermoelectricity, energy storage, fuel cells, and sustainable chemical processes, among others. Its interdisciplinary approach involves collaborations between physicists, chemists, engineers, and material scientists to address the challenges of transitioning to a low-carbon economy. The center also offers opportunities for graduate students and postdoctoral researchers to participate in cutting-edge research projects and receive advanced training in the field of energy materials and systems. The chair of Prof. Botti is affiliated with the Faculty of Physics and Astronomy of the Ruhr University Bochum. This faculty is a leading research and teaching institution in the fields of experimental and theoretical physics and astronomy, with a focus on condensed matter physics, astrophysics, and particle physics. Scope: part-time, full-time Duration: fixed-term, 2 Years Start: at the earliest possible date Apply by: 2026-10-20 Your tasks: The successful candidate (f/m/x) will • develop and extend ab initio methods for core-level spectroscopy — X-ray absorption and core-loss EELS near-edge structure, as well as core-level binding-energy shifts in photoemission — with particular attention to core-hole effects, core-exciton binding, and multiplet structure • extend the description of core-level excitations from bulk compounds to surfaces, interfaces, adsorbates, and defects, and quantify how symmetry breaking, hybridisation, and local charge transfer modify the near-edge spectral features • treat correlated and magnetic transition-metal elements with methods beyond standard density functional theory, such as dynamical mean-field theory or multiplet ligand-field approaches, and establish for which systems and spectral features this level of theory is actually required • implement the developments in established electronic-structure and spectroscopy codes, and release them as documented, maintainable open-source software usable by others in the community • benchmark computed spectra against experimental data in close collaboration with spectroscopy and electron-microscopy partners at RUB and within RC FEMS • help prepare the extension of these developments to chemically complex surfaces and to forthcoming collaborative research proposals, including preliminary calculations and proof-of-concept studies • publish results in peer-reviewed journals, present them at international conferences, and contribute to the training of doctoral and master’s students in the group Your profile: Required qualifications: • A master and PhD in Physics • A strong background in condensed matter physics and in the first-principles electronic-structure theory of solids • Strong knowledge of quantum mechanics and of the theory of electronic excitations in materials, including core-level excitations and the interaction between the core hole and the excited electron • Demonstrated expertise in the theory and simulation of at least one core-level spectroscopy, such as X-ray absorption, X-ray photoemission, or core-loss electron energy-loss spectroscopy • Working experience with methods for correlated or open-shell systems beyond standard density functional theory, for example dynamical mean-field theory, Hubbard-corrected functionals, or multiplet and ligand-field approaches • High-level programming skills in Fortran and/or Python, and practical experience with established electronic-structure or spectroscopy codes (e.g., VASP, Quantum ESPRESSO, ABINIT, SIESTA, RSPt, TRIQS) • Demonstrated experience in the development of computational methods and scientific software, documented for example by contributions to a community code or by a released open-source package. We are looking for researchers who develop methods and codes — not users. Experience limited to running standard codes will not be considered. • Demonstrated ability to carry out independent research, evidenced by publications in peer-reviewed journals • Good command of English, both written and spoken Desirable qualifications: • Experience with the quantitative comparison of computed and measured core-level spectra, and with the spectroscopic characterisation techniques involved • Experience with correlated transition-metal compounds and with spin-polarised or magnetic spectroscopies (e.g., XMCD) • Experience with the electronic and magnetic structure of surfaces and interfaces, including surface-termination and adsorbate effects • Experience with materials for energy applications, such as electrocatalysts, battery materials, or photovoltaic absorbers • Experience with high-performance computing environments and with the maintenance, documentation, and testing of scientific software • Experience in disseminating methods to others, for example by organising hands-on workshops, training students, or supporting external users of a code • Experience in collaborating with experimental groups, and interest in data-driven or machine-learning-assisted analysis of spectroscopic data We offer: Challenging and varied tasks with a high level of independe