The focus of this psi-k workshop is on the application and development of first principles methods that, in synergy with advanced microscopy techniques (e.g. TEM, EELS, STM, AFM), help unravel the structure and properties of materials at the atomic scale. It will provide both experts and newcomers with a rounded overview of emerging methods and challenges in the field, and provide an opportunity for in-depth discussion and exchange of ideas. The workshop will be held 26-28 June in the historic city of York, UK.

Atomic scale materials characterization is now one of the major drivers of technological innovation in areas such as nanoelectronics, catalysis, medicine, clean energy generation and energy storage. This can in a large part be attributed to advances in electron and scanning probe microscopies, which are now able to provide atomically resolved structural, chemical and electronic characterization of a wide range of functional materials. However, the types of systems relevant to applications, which include surfaces, interfaces, nanocrystals and two-dimensional materials, are complex and interpreting experimental images and spectra is often extremely challenging. On the other hand, parallel advances in theoretical approaches means that theory can often offer invaluable guidance. These approaches include first principles methods for structure prediction, simulation of scanning probe and electron microscopy images, and prediction of various spectroscopic signatures (e.g. EELS and STS). Some of the most impressive examples of this kind of research in recent years have combined complementary theoretical and experimental approaches in a synergistic way to unravel the complex structure of materials. This type of integrated approach is increasingly being recognized as critical to advanced materials research and development by both industry and research funders.

• Prof Cecile Hebert, École polytechnique fédérale de Lausanne, Switzerland
• Prof Rossitza Pentcheva, University Duisburg-Essen, Germany
• Prof Martin Setvin, Technische Universität Wien, Austria
• Prof Thomas Frederiksen, Donostia International Physics Center, Spain
• Dr Rebecca Nicholls, University of Oxford, UK
• Prof Scott Chambers, Pacific Northwest National Laboratory, United States of America
• Prof Jamie Warner, University of Oxford, UK
• Dr Vlado Lazarov, University of York, UK

• Studies addressing the atomic scale structure of low-dimensional materials including; nanoparticles and nanomaterials, surfaces and defects, heterostructures and interfaces and grain boundaries and dislocations
• Methodological developments in atomic scale microscopy techniques (e.g. TEM, EELS, STM, AFM)
• Predictive modelling and simulation of atomic scale microscopy (both structure and spectroscopic) 

Thanks to generous support from psi-k and UKCP we are able to offer registration for this workshop at a significantly subsidised rate of £50. We aim for around 50-60 attendees to create an intimate atmosphere and encourage discussion. The deadline for registration and payment of the fee is 2 June 2017.

• Dr Keith McKenna (University of York, UK)
• Prof Adam Foster (Aalto University, Finland)
• Dr Philip Hasnip  (University of York, UK)

This workshop is supported by psi-k and UKCP.