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News
- PhD studentship available
Applications are invited for a four-year PhD studentship in "Atomistic and Multiscale Simulations of Next Generation Energy Storage Systems", under the supervision of Profs Chris-Kriton Skylaris and Denis Kramer (University of Southampton) and Dr Gilberto Teobaldi (Rutherford Appleton Lab). The project entails large-scale first principles quantum simulations of battery materials. Click here to apply. - CASTEP Community Conference 2021
Unfortunately the 2021 CASTEP Community Conference has had to be cancelled this year due to the continuing poor public health situation with COVID-19. - Materials and Molecular Modelling for Exascale Computing
UKCP are partners in the recently-awarded "Materials and Molecular Modelling Exascale Design and Development Working Group". This working group brings together the UK materials and molecular modelling community with an international team of experts, in order to plan and prepare to deliver simulations on future exascale high-performance computers. This project is part of Phase 1 of the UK's ExCALIBUR project. - ONETEP Annual Karl Wilkinson prize competition
The ONETEP Developers Group invites applications for the annual Karl Wilkinson prize. The prize is awarded for either a method development or application with the ONETEP linear-scaling first principles quantum mechanics program that, in the opinion of the ODG, is expected to contribute most strongly to the advancement of electronic structure theory and its applications. The winner will receive a £250 award and a certificate signed by the members of the ODG. The prize winner will be invited to give a lecture at the next ONETEP Masterclass. Full details, including eligibility requirements, may be found here. - PhD studentship available
Applications are invited for a four-year EPSRC industrial CASE PhD studentship to work in the Skylaris group (University of Southampton) on large-scale first principles quantum simulations of battery materials for electric vehicles. The project will be co-supervised by Professor Chris-Kriton Skylaris and Dr Denis Kramer (Southampton) and Dr Felix Hanke (Dassault Systèmes, Cambridge) and will be based in Southampton with substantial placements at the industrial partner in Cambridge. Full details are available here. - ONETEP Masterclass 2019
The Onetep Developers Group will be holding a ONETEP Masterclass at the Arden Conference Centre, at the University of Warwick, Coventry, United Kingdom, from 27th to 30th August 2019. The Masterclass is open to new users and experienced users alike. Please click here for more information. - New UKCP RSE announced
It is our pleasure to announce that Dr Peter Byrne will be taking up the UKCP Research Software Engineering post from summer 2018. Peter has extensive experience in RSE, and has worked on a range of RSE projects including the implementation of the DFPT Raman spectroscopy code in CASTEP. - UKCP RSE Phil Hasnip awarded prestigious RSE Fellowship
UKCP Research Software Engineer Phil Hasnip has been awarded a 5 year EPSRC RSE Fellowship, to start in April 2018. A significant portion of the Fellowship is focused on developing the UKCP core code CASTEP, with a particular emphasis on improving its software sustainability, performance and functionality. The UKCP consortium is a project partner on the Fellowship. - Lectureship/Assistant Professorship in Computational Materials Modelling (Warwick)
The Department of Physics and the School of Engineering at the University of Warwick are seeking to recruit a new Assistant Professor in support of the new EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems (HetSys) at Warwick. They are particularly interested in candidates with expertise in materials modelling, especially molecular dynamics and electronic structure calculations. Full details may be found here. - CASTEP User Workshop in Birmingham, UK
UKCP are sponsoring the first CASTEP User Workshop, to be held from 18-19th March 2019 at the University of Birmingham, UK. This is a community-building initiative, focusing on bringing together CASTEP users and developers to present and discuss research in a relaxed, informal atmosphere. The presentations will include recent and upcoming CASTEP functionality, and there will be many opportunities for discussion. For details, including how to register, please go to https://bit.ly/2BjANsV. - 2018 CASTEP Training Workshop
UKCP co-sponsored the CASTEP Training Workshop, held in the University of Oxford from the 20th-24th August 2018. This workshop had a particular focus on simulations of electron microscopy and the spectroscopic properties of materials, especially Nuclear Magnetic Resonance (NMR) and vibrational (IR, Raman, INS) spectra, and also included crystal structure prediction with the Ab-initio Random Structure Searching (AIRSS) method. - Post-doctoral position available
A post-doctoral post is available in Southampton, UK to develop multiscale modelling of battery materials with the ONETEP program. The post is initially for 18 months, with the possibility of renewal (up to 3 years). The project is led by UKCP member Prof. Chris-Kriton Skylaris (see job advert here for details). - PhD studentship available
A fully-funded PhD place is available in Birmingham, UK to work with UKCP member Dr Andrew Morris on the Computational Structure Prediction of Energy Materials. More details are available here. - 2017 CASTEP Advanced Developer Workshop
UKCP sponsored the CASTEP Advanced Developer Workshop, held in the University of Oxford from the 15th-18th August 2017. This workshop covered the principles of modern software engineering, the CASTEP design and philosophy, as well as practical aspects of CASTEP developments, and all attendees had the opportunity to work on mini-projects to contribute code to CASTEP. - 2017 CASTEP Training Workshop
UKCP sponsored the CASTEP Training Workshop, held in the University of Oxford from the 14th-18th August 2017. This workshop had a particular focus on simulations of spectroscopic properties of materials, especially Nuclear Magnetic Resonance (NMR), vibrational (IR, Raman, INS) spectra, and crystal structure prediction with the Ab-initio Random Structure Searching (AIRSS) method. - Post-doctoral positions available
1-2 post-doctoral posts are available in Tsukuba, Japan to work on the CONQUEST program. The post(s) are initially for 1 year, with the possibility of renewal. The work will be carried out in close collaboration with UKCP member Prof. Dave Bowler (see job advert here for details). - Atomic scale materials microscopy: theory meets experiment
UKCP and Psi-k sponsored the "Atomic scale materials microscopy: theory meets experiment"? workshop, held from 26th-28th June 2017 at the National Railway Museum in York. The event drew around 40 attendees from across the EU as well as the USA, and featured a range of cutting-edge modelling and experimental techniques. - UKCP Consortium secures £5M funding from EPSRC
UKCP have been awarded a new, 4-year grant by EPSRC. As well as supporting Consortium meetings, it provides funding for training and workshops, research software engineering support, summer student internships and computer resources on the UK national computing facility ARCHER. - N8 HPC Network Event – New Horizons in Atomistic Simulation of Materials
UKCP, together with CCP5 and N8 HPC, sponsored the N8 HPC Consortium network meeting "New Horizons in Atomistic Simulation of Materials", held at the Bar Convent, York on the 5th January 2018. There were 4 invited talks and 7 contributed talks, and the event drew nearly 60 attendees from across the UK and Europe. - Reproducibility in density functional theory calculations of solids
An important community-led study into the reproducibility of first principles materials simulations with different programs has been published in Science. The co-authors include many UKCP members, and the UKCP code CASTEP was one of the software packages included in the study. - 2016 CASTEP Training Workshop
UKCP sponsored the CASTEP Training Workshop, held in the University of Oxford from the 15th-19th August 2016. This workshop had a particular focus on simulations of spectroscopic properties of materials, especially Nuclear Magnetic Resonance (NMR), vibrational (IR, Raman, INS) spectra, and crystal structure prediction with the Ab-initio Random Structure Searching (AIRSS) method. - Joint MCC-UKCP-EPCC Workshop on Ab initio Periodic Codes
UKCP worked with the Materials Chemistry Consortium and the Edinburgh Parallel Computing Centre to hold a joint training workshop on Ab initio Periodic Codes. Nearly 40 participants attended to learn advanced usage of six different ab initio programs, including CASTEP and ONETEP. - Post-doctoral positions available
Two post-doctoral posts are available in UKCP groups, to extend the ONETEP program to study excited states of systems in complex environments. One post is located in the Theory and Simulation of Materials group at Imperial College London (see job advert here for details), and the other at the Theory Group of the Department of Physics at the University of Warwick (see job advert here for details). The closing date for applications is the 9th June 2017. - N8 HPC Network Event – New Approaches to Atomistic/Quantum Simulation of Materials
UKCP, together with CCP5, sponsored the N8 HPC Consortium network meeting "New Approaches to Atomistic/Quantum Simulation of Materials", held at the Bar Convent, York on the 8th January 2016. There were 6 invited talks and 6 contributed talks, and the event drew nearly 60 attendees from across northern England. - 2015 Rayleigh Medal awarded to Prof. Chris Pickard
The Institute of Physics has awarded UKCP member Prof. Chris Pickard the 2015 Rayleigh Medal and Prize for `his development of new theories and computational tools for the first principles investigation of matter.' - 2015 CASTEP Advanced Developer Workshop
UKCP co-sponsored the first CASTEP Advanced Developer Workshop, held in the University of Oxford from the 18th-21st August. Topics included:software design principles; code structure; and parallelism and efficiency, and there were also practical sessions with the opportunity to work alongside CASTEP developers. - 2015 CASTEP Training Workshop
UKCP co-sponsored the 2015 CASTEP Training Workshop, held in the University of Oxford from the 17th-21st August. This workshop had a particular focus on 2-dimensional materials, Nuclear Magnetic Resonance (NMR), vibrational (IR, Raman, INS) spectroscopies as well as Ab-initio Random Structure Searching (AIRSS). - 2014 Swan Medal awarded to Prof. Mike Payne
The Institute of Physics has awarded UKCP member Prof. Mike Payne the 2014 Swan Medal for `the development of computational techniques that have revolutionised materials design and facilitated the industrial application of quantum mechanical simulations.' - 2014 CASTEP Training Workshop
UKCP co-sponsored the 2014 CASTEP Training Workshop, held in the University of Oxford from the 18th-22nd August. This workshop had a particular focus on simulations of spectroscopic properties of materials, especially Nuclear Magnetic Resonance (NMR), vibrational (IR, Raman, INS) spectra, and crystal structure prediction with the Ab-initio Random Structure Searching (AIRSS) method.