US-EU Workshop on Computational Materials Science, Spring 2014

虽然计算建模可以改变我们理解的方式，并最终设计和制造材料，但这种方法尚未普及。材料建模需要多种方法，每种方法都根据问题量身定制，范围从需要“化学精度”（即每个原子亚kT）的原子方法，到近似量子方法，MD，中尺度和连续体。跨尺度的握手是必要的，例如，原子计算定量地告知中尺度的方法。验证代码、进行高吞吐量属性预测的数据挖掘以及进行自顶向下模型发现都需要实验和计算数据。在所有这些领域都有国际努力，在特定的专题领域已经有许多合作。然而，有机会建立更大的合作伙伴关系，支持方法开发、验证和验证、培训、数据管理以及其他领域，这将受益于将欧盟和美国的独特优势结合在一起。讲习班将讨论在模拟工具方面具有不同需求的三个应用领域，通常由相关科学的长度和时间尺度决定。能源材料和关键材料通常需要纳米级的量子方法；软材料和生物材料需要原子，分子或粗粒度的动态；结构材料通常从中尺度到连续体。美国-欧盟材料理论和计算研讨会将探讨和报告欧盟和美国科学界在与美国材料基因组计划（MGI）相关的主题上的潜在合作领域。通过缩短重要材料发现和技术的上市时间来推进MGI的愿景，将对美国、欧盟和世界产生经济效益。

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.