CP2K Open Source Molecular Dynamics

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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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 === Position 2 – Doctoral Researcher in High-Resolution RIXS of Quantum Materials === === Position 2 – Doctoral Researcher in High-Resolution RIXS of Quantum Materials ===
-(PSI position, co-supervised at UZH)//+(PSI position, co-supervised at UZH) \\
 Host institution Paul Scherrer Institute, ADRESS beamline, Swiss Light Source (SLS)\\ Host institution Paul Scherrer Institute, ADRESS beamline, Swiss Light Source (SLS)\\
 Supervisors: Dr. Thorsten Schmitt (PSI) and Prof. Marcella Iannuzzi (UZH)\\ Supervisors: Dr. Thorsten Schmitt (PSI) and Prof. Marcella Iannuzzi (UZH)\\
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-Position 3 – Doctoral Researcher in Multiconfigurational Embedding Methods for RIXS +=== Position 3 – Doctoral Researcher in Multiconfigurational Embedding Methods for RIXS === 
-(Stockholm UniversitySU669639631  position)\\+(Stockholm University  position)\\
 Host institution:Department of Physics, Stockholm University\\ Host institution:Department of Physics, Stockholm University\\
 Supervisor: Prof. Michael Odelius, in close collaboration with Prof. Marcella Iannuzzi (UZH) and IBM Research\\ Supervisor: Prof. Michael Odelius, in close collaboration with Prof. Marcella Iannuzzi (UZH) and IBM Research\\
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 • Applying the resulting methods to charge-transfer excitations in solvated transition-metal complexes\\ • 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\\ • 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.\\+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)\\ 
  
  
positions.1790687603.txt.gz · Last modified: by marcella