CCP9 / CECAM Electronic Structure Graduate School 2025 – CCP9 – Computational Electronic Structure of Condensed Matter

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Registration: https://forms.gle/KGqdzgQsSZyN4wAm7

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Registration deadline: 19 January 2025

Event: noon on Monday 24 – noon on Friday 28 February 2025

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Science and Technology Facilities Council

Daresbury Laboratory

Keckwick Lane

Daresbury

WA4 4AD

tel: 01925 603 000

https://www.ukri.org/who-we-are/stfc/facilities/daresbury-laboratory/how-to-find-us

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The Queen at Chester Hotel
52 City Road,
Chester
CH1 3AH

tel: 0330 028 3402

www.thequeenatchesterhotel.co.uk

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The Graduate School will take place at STFC Daresbury Laboratory 24-28 February 2025.

Overview:

The event will teach recent Graduates the fundamentals of electronic structure theory and provide practical, hands-on experience in the use of three of the UK’s main electronic structure software packages: CASTEP, CRYSTAL and QUESTAAL.

The course is intended for all those using, or intending to use, electronic structure codes in their doctoral or post-doctoral research activities. Attendees will complete the course with a strong understanding of the underlying theory as well as practical knowledge in the use of the different codes, and their differing capabilities and limitations. Both command-line and ASE (python based) interfaces to the codes will be taught.

This event is sponsored by CECAM as a Flagship School.

Provisional timetable:

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Topics covered:

– Fundamentals of electrons in solids: band theory

– Models for electron correlation

– Density Functional Theory (DFT); its successes and limitations

– Many-body Perturbation Theory (GW and related approximations)

– Optical and dielectric properties of materials

– Structural relaxation and dynamics

– Calculation of phonon modes

– How to efficiently use hybrid functionals for improved accuracy

– Treatment of surfaces

– Treatment of magnetism

– Use of Atomic Simulation Environment and best practices for HPC

The programme will start at 12 noon Monday 24 February 2025 and end at noon on Friday 28 February 2025.

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There is a £100 registration fee for successful applicants. You will be contacted for payment of the fee after the registration deadline. Accommodation, transport between the hotel and the laboratory, lunch, coffee breaks and a conference dinner are funded by CCP9 and CECAM.

The Graduate School is an excellent opportunity for meeting the code developers as well as networking with other early careers researchers in the UK electronic structure community.

Individual accommodation, as well as transport to the laboratory, will be provided at the Queen’s Hotel, located immediately next to the main railway station in Chester (https://www.thequeenatchesterhotel.co.uk/ ). Car parking is available.

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Organisers:

Stewart Clark (University of Durham )
Manuel dos Santos Dias (STFC)
Jerome Jackson (STFC)
Leon Petit (STFC)
Barry Searle (STFC)

For all questions, please contact: jerome.jackson@stfc.ac.uk or scd_events@stfc.ac.uk

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