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--- positions [2023/06/14 12:43] – mwatkins
+++ positions [2026/09/29 14:02] (current) – marcella
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-======= Implementation of GPU-accelerated simulations for real time propagated excited states and applications to organometallic photochemistry [STU0480] =======
+======= Four Doctoral Positions in RIXS Theory and Experiment =======
+The Department of Chemistry at the University of Zurich (UZH), together with Stockholm University (SU) and the Paul Scherrer Institute (PSI), invites applications for 4 fully funded doctoral positions within a newly awarded Swiss National Science Foundation (SNSF) project under the International Co-Investigator Scheme. The project is led by Prof. Marcella Iannuzzi (UZH) together with Prof. Michael Odelius  (Stockholm University), in partnership with Dr. Thorsten Schmitt  (PSI),  Dr. Lothar Weinhardt  (Karlsruhe Institute of Technology, KIT Light Source), Prof. Markus Kowalewski  (Stockholm University), and Dr. Teodoro Laino (IBM Research). \\
+=== About the project ===
+Resonant Inelastic X-ray Scattering (RIXS) has become one of the most powerful probes of charge, spin, orbital, and lattice degrees of freedom in molecules and materials, but interpreting its spectra requires theoretical tools that have not kept pace with experimental progress. This project will build a multi-level RIXS simulation toolkit within the open-source CP2K  code, combining linear-response TDDFT/TP-DFT, wavefunction-in-DFT embedding schemes (interfaced with OpenMolcas and DICE), and – in collaboration with IBM Research – a quantum-computing interface via Qiskit. The toolkit will be applied to two frontier experimental themes: (1) charge-transfer excitations along photochemical reaction coordinates in push-pull chromophores, photoacids, and photoactive metal complexes in solution, and (2) the insulator-metal transition and electron-phonon coupling in vanadium oxides (VO2 and V2O3), studied by high-resolution RIXS at the V L- and O K-edges.
+We are now recruiting four doctoral researchers to join this collaboration: two at UZH and SU  developing the theoretical toolkit, and one at PSI carrying out the experiments, all working in close, continuous exchange.
+=== Position 1 – Doctoral Researcher in Computational RIXS Method Development ===
+Host institution: Department of Chemistry, University of Zurich \\
+Supervisor: Prof. Marcella Iannuzzi \\
+You will contribute to the development of the RIXS simulation toolkit within CP2K, including: \\
+•	Extending the RIXS/XAS module to spin-orbit-coupled core-excited states for L-edge spectroscopy of transition metals \\
+•	Implementing a non-resonant X-ray emission spectroscopy (XES) module based on LR-TDDFT/TP-DFT\\
+•	Developing the RASPT2/CP2K embedding interface, in collaboration with Stockholm University , for benchmark-quality multiconfigurational RIXS\\
+•	Applying the resulting methods to charge-transfer excitations in solvated transition-metal complexes and to magnetic correlations and electron-phonon coupling across the insulator-metal transition in V2O3, in close contact with the experimental team at PSI\\
+•	Exploring, together with IBM Research, the use of quantum-computing solvers for strongly correlated, high-entanglement active spaces \\
+We look for: a completed MSc in physics, chemistry, or a related field; a solid background in electronic-structure theory and/or spectroscopy simulation; programming experience (e.g., Fortran, Python); genuine interest in scientific software development within an open-source community (CP2K); good written and spoken English.\\
+=== Position 2 – Doctoral Researcher in High-Resolution RIXS of Quantum Materials ===
+(PSI position, co-supervised at UZH) \\
+Host institution Paul Scherrer Institute, ADRESS beamline, Swiss Light Source (SLS)\\
+Supervisors: Dr. Thorsten Schmitt (PSI) and Prof. Marcella Iannuzzi (UZH)\\
+You will carry out high-resolution RIXS experiments and work closely with the theory team in Zurich to interpret them, including:\\
+•	2D RIXS maps and vibrationally resolved RIXS of aqueous transition-metal complexes and charge-transfer excitations, performed at ADRESS (PSI) and partner facilities (X-SPEC at KIT, Veritas at MAX IV)\\
+•	Temperature- and strain-dependent RIXS at the V L- and O K-edges of VO2 and V2O3, to resolve electron-phonon coupling, orbital dd excitations, and magnetic correlations across the insulator-metal transition\\
+•	Close, joint supervision spanning both institutions, with extended research stays at UZH for simulation-supported spectral interpretation\\
+We look for: a completed MSc in physics or a related field; experience with (or strong interest in) synchrotron-based X-ray spectroscopy; willingness to travel for beamtime and to work across two institutions; good written and spoken English.\\
+=== Position 3 – Doctoral Researcher in Multiconfigurational Embedding Methods for RIXS ===
+(Stockholm University  position)\\
+Host institution:Department of Physics, Stockholm University\\
+Supervisor: Prof. Michael Odelius, in close collaboration with Prof. Marcella Iannuzzi (UZH) and IBM Research\\
+You will develop the multiconfigurational embedding levels of the RIXS toolkit, including:\\
+•	Building the RASPT2/CP2K embedding interface (DFET) for benchmark-quality multiconfigurational RIXS, jointly with the UZH team\\
+•	Developing iterative active-space modules for spectra calculations, and their analytic gradients\\
+•	Integrating quantum-computing solvers, co-developed with IBM Research, into the embedded active-space workflow for strongly correlated, high-entanglement problems
+•	Applying the resulting methods to charge-transfer excitations in solvated transition-metal complexes\\
+•	Benchmarking and validating the toolkit's linear-response and embedding levels against high-level RASPT2 reference spectra\\
+We look for:  a completed MSc in physics, chemistry, or a related field; a background in quantum chemistry, multiconfigurational methods (e.g., CASSCF/RASPT2), and/or embedding theory; programming experience (e.g., Python, Fortran); good written and spoken English.\\
+=== Position 4 – Doctoral Researcher in Vibrationally- and Time-Resolved RIXS Simulations ===
+(Stockholm University  position)\\
+Host institution: Department of Physics, Stockholm University\\
+Supervisors: Prof. Markus Kowalewski and Prof. Michael Odelius, and Dr. Lothar Weinhardt\\
+You will model nuclear dynamics and time-resolved signatures in RIXS, including:\\
+•  	Implementing multi-mode phonon/vibrational RIXS simulations (wave-packet and matrix-product-state methods), interfaced with CP2K\\
+•  	Simulating 2D RIXS maps and vibrational resolution in aqueous solution, and mapping excited-state reaction coordinates\\
+•  	Real-time, excited-state RIXS simulations in solution at the RASPT2/CP2K level\\
+•  	Contributing to solid-state applications: electron-phonon coupling across the insulator-metal transition in VO2, and strain manipulation of the transition in VO2 and V2O3\\
+•  	Extended research stays at the KIT Light Source (X-SPEC beamline), in partnership with Dr. Lothar Weinhardt, for RIXS measurements\\
+We look for:  a completed MSc in physics, chemistry, or a related field; a background in molecular quantum dynamics, nonlinear/vibrational spectroscopy, or wave-packet methods; programming experience; good written and spoken English.\\
+=== What we offer ===
+•  	Four fully funded, competitive doctoral positions (SNSF) for up to 4 years, embedded in an international, interdisciplinary consortium (UZH, SU, PSI, KIT Light Source, IBM Research)\\
+•  	Direct access to state-of-the-art RIXS instrumentation at the Swiss Light Source and partner facilities, and to the CP2K open-source development community\\
+•  	A doctoral degree from the University of Zurich (Positions 1–2) or Stockholm University (Positions 3–4)\\
+•  	Regular joint meetings and mutual research visits across UZH, SU, and PSI\\
+•  	Start date: January/February 2027 \\
+===  How to apply ===
+Applications are processed according to the local procedures at UZH, PSI and SU. Hence, feel encouraged to simulaneously apply at UZH, PSI and SU, if more than one position matches your interests.\\
+For UZH and PSI:   Please send a single PDF containing a cover letter, CV, transcript of records, and contact details of two references to the contact listed for the position of interest below, quoting "RIXS doctoral position – UZH", "RIXS doctoral position – PSI", as appropriate. Applications are reviewed on a rolling basis until the positions are filled.\\
+For SU: The call is open October 13 – November 3. Please submit your application in the on-line form at reached from the web site for Fysikum at SU and follow the instructions carefully. Positions 3 and 4 are  collected in joint calls, but separated into catagories Chemical Physics or Physics, which you apply to according to your background in chemistry or physics.\\
+•  	Position 1 (UZH):   Prof. Marcella Iannuzzi  (marcella.iannuzzi@chem.uzh.ch)\\
+•  	Position 2 (PSI):   Dr. Thorsten Schmitt  (thorsten.schmitt@psi.ch)\\
+•  	Position 3 and 4 (SU):   Prof. Michael Odelius  (odelius@fysik.su.se)\\
+======= PostDoc position at Freie Universität Berlin =======
+Research assistant (postdoc) (m/f/d) full-time job limited to 2 years salary grade (Entgeltgruppe) 13 TV-L FU reference code: DFG-DE 1140/15-1
+Freie Universität Berlin\\
+Fachbereich Mathematik und Informatik\\
+Institut für Mathematik\\
+Prof. Dr. Luigi Delle Site\\
+**"Mathematical model and computational implementation of open quantum systems for molecular simulations."**
+The project aims at the computational implementation and application of a rigorous model of open molecular system, with quantum/electronic degrees of freedom. Open here means that the quantum region exchanges energy and particles with a larger reservoir. The idea is  to systematically extend the well established adaptive resolution simulation code AdResS to the ab initio resolution. The resulting code will be applicable (and applied) to quantum/electronic calculations that cannot be efficiently performed with current simulation tools (e.g. chemical reactions in acqueous solutions). The main work consists in the implementation of a physico-mathematical model of open system in a code of molecular dynamics/electronic structure; in essence this means to treat the open quantum region at constant electronic chemical potential.
+The resulting code should be openly available and user-friendly to users and potential future contributors of applied and theoretical community.
+A basic code already exists in CP2K and this code will be used as platform for further developments.
+**Reference:**
+Sara Panahian Jand, Thomas D. Kühne and Luigi Delle Site:
+"On the Physical Consistency of an Open Quantum Region with a Classical Reservoir in Molecular Simulation"
+Advanced Theory and Simulations (2024) [[doi>10.1002/adts.202400833]]
+**Requirements:**
+Doctoral degree in Computational Physics, Computational Chemistry or applied Mathematics/Scientific Computing.
+**(Professional) Experience:**
+We are looking for a postdoc with a strong background in applied mathematics for theoretical physics and chemistry and with experience in using ab initio molecular dynamics codes.
+**Deadline:**  18.11.2024
+**Starting date:** January-February 2024
+======= CP2K Research Scientist/Software Developer at CASUS =======
+At the newly established "CP2K Laboratory“ of the Center for Advanced Systems Understanding (CASUS) we are seeking to hire a „CP2K Research Scientist“ and/or a „CP2K Research Software Developer“ to assist the methodological development and support of the popular CP2K software package.
+The position will be based in Görlitz with a postdoctoral/senior scientist full-time contract and the possibility for a permanent position.
+Potential candidates must have a PhD degree in Chemistry, Physics, or related discipline and a strong interest in computer simulations, as well as programming. Demonstrable experiences with Linux, version control using git, electronic structure methods and/or molecular dynamics are required. Previous exposure with CP2K is considered to be a plus, but not absolutely essential.
+Consideration of candidates will begin immediately until the position is filled. Applications in electronic form including a cover letter, full CV incl. publication list and contact informations of at least two academic references should be directed to tkuehne@cp2k.org, using „CP2K@CASUS“ as subject line.
+======= Status Closed: Implementation of GPU-accelerated simulations for real time propagated excited states and applications to organometallic photochemistry [STU0480] =======
 Supervisors: Prof. Matt Watkins, School of Mathematics and Physics, University of Lincoln and Dr Joshua Elliott & Dr Sofia Diaz-Moreno, Department of Physical Science, Diamond Light Source Ltd., linked with Ada Lovelace Centre
 -year Fully Funded PhD Studentship developing real-time time-dependent density functional theory simulations of photoactive organometallic compounds.