CP2K Open Source Molecular Dynamics

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positions [2026/09/29 13:27] – marcellapositions [2026/09/29 14:02] (current) – marcella
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 === About the project === === 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. 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 Stockholm UniversitySU669639631  developing the theoretical toolkit, and one at PSI carrying out the experiments, all working in close, continuous exchange.+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 === === Position 1 – Doctoral Researcher in Computational RIXS Method Development ===
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 (Stockholm University  position)\\ (Stockholm University  position)\\
 Host institution: Department of Physics, Stockholm University\\ Host institution: Department of Physics, Stockholm University\\
-Supervisors: Prof. Markus Kowalewski and Prof. Michael Odelius\\+Supervisors: Prof. Markus Kowalewski and Prof. Michael Odelius, and Dr. Lothar Weinhardt\\
 You will model nuclear dynamics and time-resolved signatures in RIXS, including:\\ 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\\ •  Implementing multi-mode phonon/vibrational RIXS simulations (wave-packet and matrix-product-state methods), interfaced with CP2K\\
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 === What we offer === === What we offer ===
-•  Four fully funded, competitive doctoral positions (SNSF) for up to 4 years, embedded in an international, interdisciplinary consortium (UZH, Stockholm UniversitySU669639631 , PSI, KIT Light Source, IBM Research)\\+•  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\\ •  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)\\ •  A doctoral degree from the University of Zurich (Positions 1–2) or Stockholm University (Positions 3–4)\\
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 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.\\ 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", or "RIXS doctoral position – SU" as appropriate. Applications are reviewed on a rolling basis until the positions are filled.\\ +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 XXXXXXXXXXXXXXXXXXXXXXX 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.\\+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 1 (UZH):   Prof. Marcella Iannuzzi  (marcella.iannuzzi@chem.uzh.ch)\\
 •  Position 2 (PSI):   Dr. Thorsten Schmitt  (thorsten.schmitt@psi.ch)\\ •  Position 2 (PSI):   Dr. Thorsten Schmitt  (thorsten.schmitt@psi.ch)\\
 •  Position 3 and 4 (SU):   Prof. Michael Odelius  (odelius@fysik.su.se)\\ •  Position 3 and 4 (SU):   Prof. Michael Odelius  (odelius@fysik.su.se)\\
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 ======= PostDoc position at Freie Universität Berlin ======= ======= PostDoc position at Freie Universität Berlin =======
positions.txt · Last modified: by marcella