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-====== Open Positions ======+======= 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 
 +4-year Fully Funded PhD Studentship developing real-time time-dependent density functional theory simulations of photoactive organometallic compounds. 
 + 
 +About Us 
 + 
 +Diamond Light Source is the UK’s national synchrotron science facility. By accelerating electrons to near light-speed, Diamond generates brilliant beams of light from infra-red to X-rays which are used for academic and industry research and development across a range of scientific disciplines including structural biology, physics, chemistry, materials science, engineering, earth and environmental sciences. 
 + 
 +Summary: Applications are welcome for a four-year funded PhD studentship jointly held at the School of Mathematics and Physics, University of Lincoln and the Spectroscopy Group at Diamond Light Source starting October 2023. The Studentship will focus on developing GPU parallelised routines for Real-Time Propagated Time-Dependent Density Functional Theory with the Open Source CP2K software and their application to Pump and Probe spectroscopy data collected at the I18 Microfocus beamline. 
 + 
 +Background: Understanding, on an atomic scale, how light-activated processes drive chemical reaction mechanisms, local geometric rearrangements and charge transfer reactions will be pivotal in engineering next-generation devices and overcoming our overreliance on carbon-positive technology. X-ray pump and probe spectroscopy is a critical tool for probing light-induced reaction mechanisms and photo-excited states. However, this type of experiment typically provides data of seldom observed chemical states and therefore, further analysis and characterisation can be highly challenging. 
 + 
 +First-principles simulations can be focal in interpreting experimental spectroscopic data collected at Diamond Light Source. Real-Time Propagation Time-Dependent DFT has emerged as a powerful and viable means to investigate the time evolution of excited states subject to a time-dependent electromagnetic field. 
 + 
 +Project: The studentship targets the acceleration of the RTP-TDDFT routines within the CP2K code through GPU parallelisation. RTP-TDDFT will be deployed to provide insight into the fundamental dynamical excited state properties of organo-transition metal complexes of particular interest to the facilities’ user communities. In addition, it will implement an automated framework for RTP-TDDFT simulations of more generalised materials across different High-Performance Computing facilities available to Diamond Light Source scientists and users. 
 + 
 +Further Information 
 + 
 +Diamond Light Source Ltd holds an Athena SWAN Bronze Award, demonstrating their commitment to provide equal opportunities and to advance the representation of women in STEM/M subjects: science, technology, engineering, mathematics and medicine. 
 + 
 +More Information on Diamond's joint studentships 
 +Diamond jointly funds around 15-20 studentships every year with a variety of collaborators from both academic institutions to industry partners. Students accepted onto these projects will be part of our yearly cohort intake and are supported by both their academic and Diamond supervisors, as well as a dedicated Student Engagement team based at Diamond. Diamond studentships are typically 50% funded by Diamond and 50% by the partnering university institution 
 + 
 +Diamond's funding for this project is being contributed by the Ada Lovelace Centre which sits structurally witin STFC Scientific Computing. The Ada Lovelace Centre is a centre of expertise in research software engineering and data management, helping STFC national facilities (Diamond Light Source, Central Laser Facility, ISIS neutron and muon source) and closely linked departments and institutes (Scientific Computing, Rosalind Franklin Institute) to maximise their scientific and economic impact along all parts of the data chain. The Centre has the potential to transform research at the facilities through a multi-disciplinary approach to data processing, computer simulation and data analytics. It will provide computing hardware, build software and provide computational and data analytics expertise that will spark a paradigm shift in the capability of scientists to design, analyse and interpret experiments. 
 + 
 +Students are expected to spend 50% of their studentship at RAL which will allow easy collaboration and sharing of expertise between Diamond, ALC and STFC Scientific Computing, with most students relocating to the local area for this period. Support on suggested accomodation options are provided by Diamond. 
 + 
 +Benefits of Diamond's jointly funded studentships 
 + 
 +Worldclass facilities: Access to Diamond's facilities and beamtime (if applicable and subject to peer review) throughout our studentships 
 +Enhanced stipend: Joint Diamond funded studentships attract an enhanced stipend rate for students of around £2,000 per annum above the UKRI minimum rate 
 +Conference allowance: Studentships include funding provided by all partners to attend conferences 
 +Travel/accomodation allowance: Studentships include funding to support travel & accomodation to/from Diamond and your university 
 +Student support: Diamond has a dedicated Student Engagement team to support students throughout their studentship. Students also have access to the Employee Assistance Programme (EAP) via Diamond as well as free corporate access to Headspace 
 +Further Information 
 + 
 +If you have further questions please contact the Student Engagement team on diamond.students@diamond.ac.uk. 
 + 
 +Further guidance for students can be found here as well as more information about life at Diamond found here. 
 + 
 +Application Procedure 
 +We seek a highly motivated student interested in research software development and materials science to join our team. Interested applicants are asked to provide an up-to-date CV and a 1-2 page cover letter outlining their scientific background, expertise and research interests and the names ad contact details of two references to Joshua.elliott@diamond.ac.uk and MWatkins@lincoln.ac.uk. Informal enquiries are also encouraged.  The position will remain open until a suitable candidate is found. 
 + 
 + 
 +======= Senior Computational Scientists – Accelerator Development and Multiscale Workflows, STFC, UK status: closed =======  
 + 
 +Science and Technology Facilities Council, United Kingdom 
 +Both positions will allow opportunities to develop new routines for Quantum Chemical codes. The accelerator development position will allow direct work on CP2K in collaboration with Matt Watkins at the University of Lincoln, UK. 
 + 
 +*** DEADLINE FOR APPLICATIONS EXTENDED TO MONDAY 7 MARCH *** 
 + 
 +We have an exciting opportunity for two Senior Computational Scientists to join the Scientific Computing Department’s team advancing Materials and Molecular Modelling on High Performance Computing (HPC) platforms. You will be doing ground breaking work alongside leading researchers at the cutting-edge of HPC. 
 + 
 +The work forms part of the Particles At eXascale on High Performance Computers (PAX-HPC) grant funded under ExCALIBUR ([[https://excalibur.ac.uk]]), a major UK research programme that aims to deliver the next generation of high-performance simulation software for the highest-priority fields in UK research. 
 + 
 +The first post, based at STFC’s Rutherford Appleton Laboratory, will focus on the efficient calculation of interatomic interactions on GPUs in both local basis set ab initio and classical Molecular Dynamics codes, such as DL_POLY, CP2K and CRYSTAL. 
 + 
 +The second post, based at STFC’s Daresbury Laboratory, will focus on complex parallel workflows with an emphasis on multiscale QM/MM simulations, driven by the needs of applications in catalysis and electrochemistry. 
 + 
 +We are looking for people with a PhD (or equivalent experience) in a physical science or other relevant field, and experience of modern software engineering and parallel programming on HPC systems. 
 + 
 +Please visit the UKRI job board for the full job specifications and to apply: 
 + 
 +* Accelerator development position: 
 + 
 +[[https://www.careersportal.co.uk/UKRI-careers/jobs/senior-computational-scientist-accelerator-development-1806]] 
 + 
 +* Multiscale workflows position: 
 + 
 +[[https://www.careersportal.co.uk/UKRI-careers/jobs/senior-computational-scientist-multiscale-workflows-1807]] 
 + 
 +For informal enquiries about the positions, please contact Dr Ian Bush (ian.bush@stfc.ac.uk) or Dr Thomas Keal (thomas.keal@stfc.ac.uk). 
 + 
 +Closing date for applications: 7 March 2022. 
 + 
 +Interviews will be held on Zoom in March 2022. 
 + 
 + 
 +**Postdoctoral Research Associate in Development of Computational Methods for NanoElectrochemistry** 
 + 
 +**Reference**: NAT00416 
 + 
 +**Closing date**: 15 May 2019 
 + 
 +**Salary Range**: £37,486 – £46,499 + benefits 
 + 
 +**Job description** 
 + 
 + 
 +A postdoctoral position is available in the //Computational NanoElectrochemistry group// at Imperial College London, UK,  
 +[[https://www.imperial.ac.uk/people/c.cucinotta]], 
 +on methods and code development in the CP2K linear-scaling DFT program.  
 + 
 + 
 +This position is within a multidisciplinary project, in collaboration with the main developers of CP2K (DFT) and Smeagol (electron transport) codes at the University of Zurich (UZH), CH, and the National Physics Laboratory (NPL), UK. 
 + 
 +You will work on developing a stationary non-equilibrium reformulation of DFT based MD, where the functional embeds information on electronic currents and applied potential in addition to the equilibrium electron density. The key initial task will be the implementation of an interface between two very popular codes, such as Smeagol (for electron transport) and CP2K (for DFT). The subsequent task is to enable the calculation of current/bias induced forces, which will be used to perform grand canonical MD under current/bias on models describing electrolyte-electrode interfaces at increasing levels of sophistication. 
 + 
 + The project may include work on additional fundamental theoretical and computational aspects of non-equilibrium molecular dynamics. You will be closely interacting with the other members of the team; the development of collaborations with experimentalists is possible and strongly encouraged. 
 + 
 + 
 +**The project** ([[https://gow.epsrc.ukri.org/NGBOViewGrant.aspx?GrantRef=EP/P033555/1]]) 
 + 
 +Our ultimate research goal is to speed up the atomistic design of energy and information technologies. The tool is enabling the atomistic simulation of the EC transformation under operating conditions by combining molecular dynamics (MD) and electron transport methodologies. The objectives, developing new methods, models, applications and concepts of progressively increasing sophistication, for the realistic modelling of electrified interfaces and junctions at the nanoscale. 
 +We aim to fulfil three intimately related theoretical and computational challenges:  
 +(i) developing the tools to enable grand canonical modelling of EC transformations, facing the challenges posed by the combined control of currents, forces and the EC potential in a simulation; 
 +apply the developed methodologies to study (ii) fundamental electro-catalytic phenomena at electrified interfaces, as found in corrosion and water splitting, as well as (iii) current and bias induced effects at nanointerfaces, such as electromigration, electromechanics and redox/resistive switching. 
 + 
 +**Essential requirements** 
 + 
 +Essential requirements for the role include: 
 + 
 +• A PhD (or equivalent) in physics, chemistry or related discipline. 
 +• Experience of parallel programming in Fortran/C++ for distributed computing (e.g. MPI) and/or shared memory (e.g. OpenMP) architectures for scientific software development;  
 +• experience of writing and/or using scientific modelling codes in a technical or research environment; 
 +• a strong background in fundamental physics and/or chemistry, electronic structure theory and/or modern computational approaches to materials; 
 +• Excellent written and verbal communication skills; 
 +• Ability to co-supervise the work of a small team;  
 +• Creative approach to problem solving. 
 + 
 +Additional information can be found following the link 
 + 
 +[[https://www.imperial.ac.uk/jobs/description/NAT00416/research-associate-development-computational-methods-nanoelectrochemistry/Job%2BDescription.pdf]] 
 + 
 +**Further information** 
 + 
 +The position is available immediately and for 2 years, with the possibility of extension for up to 4 years.  
 + 
 +We offer a great working and scientific environment in an emerging group, the possibility to mature into a leader in computational electrochemistry with a multidisciplinary expertise, participation in international conferences, training, and the possibility to collaborate with experimental and theoretical groups. 
 + 
 +Candidates need to complete an online application 
 + 
 +[[https://www.imperial.ac.uk/jobs/description/NAT00416/research-associate-development-computational-methods-nanoelectrochemistry/]] 
 + 
 +and include a cover letter, a motivation statement (300 words max) briefly describing your main research achievements to date and why you would like to apply for this post, a CV and publication list as well as the names and contact details of at least two referees. 
 + 
 +*Candidates who have not yet completed their PhD will be appointed as Research Assistant with a salary of £34,397 to £37,486 per annum. 
 + 
 +Potential applicants are advised to contact dr.Clotilde Cucinotta (c.cucinotta@imperial.ac.uk) for more detail.   
 + 
 +Should you need any assistance with the application process, please contact: Mr. John Murrell j.murrell@imperial.ac.uk. Should you have any other queries please contact: recruitment@imperial.ac.uk. 
 + 
 +Please quote reference NAT00416 on all correspondence. 
  
-Open positions related to CP2K can be posted on this page. Update status as needed. 
  
  
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