US-EU Workshop on Computational Materials Science, Spring 2014

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TECHNICALWhile computational modelling can transform the way we understand, and ultimately design and manufacture materials, such methods have not yet become pervasive. Modelling of materials requires a diversity of methods, each tailored according to the problem, and ranging from atomistic methods requiring "chemical accuracy" (i.e. sub kT per atom), through approximate quantum methods, MD, mesoscale and continuum. Handshaking across scales is necessary so that, for example, atomistic calculations quantitatively inform methods at the mesoscale. Experimental and computational data are needed to validate codes, to data-mine for high throughput property prediction, and for top-down model discovery.There are international efforts in all these areas, and there are already many collaborations in particular topical areas. However, there are opportunities for larger partnerships that support methods development, validation and verification, training, data management, as well as other areas, which will benefit from bringing together distinct strengths in the EU and US. The workshop will address three application areas with different needs in simulation tools, often determined by the length- and time-scales of the relevant science. Energy Materials and Critical materials often require quantum methods at the nanoscale; Soft and Bio-Materials require atomistic, molecular, or coarse-grained dynamics; and Structural Materials often focusses from mesoscale through the continuum.NON TECHNICALThe US-EU Materials Theory and Computation Workshop will explore and report on potential areas of collaboration between the EU and US scientific communities on topics relevant to the US Materials Genome Initiative (MGI). Advancing the MGI vision by decreasing the time to market of important materials discoveries and technologies would be an economic benefit to the US, EU and world.