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--- positions [2019/04/24 15:08] – Postdoctoral Research Associate in Development of Computational Methods for NanoElectrochemistry 2a0c:5bc0:40:14f0:f9d1:e2b3:d0b5:f640
+++ positions [2024/09/23 14:16] (current) – oschuett
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+======= 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.
+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**