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，并最终改变设计和制造材料的方式，但这种方法还没有普及。材料的建模需要多种方法，每种方法都是根据问题量身定做的，范围从要求“化学精度”(即每个原子的亚KT)的原子方法，到近似的量子方法、分子动力学方法、介观方法和连续介质方法。跨尺度握手是必要的，这样，例如，原子计算就可以定量地为中尺度上的方法提供信息。验证代码、进行高通量性质预测的数据挖掘以及自上而下的模型发现都需要实验和计算数据。所有这些领域都有国际上的努力，在特定的主题领域已经有了许多合作。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，这些领域将受益于汇集欧盟和美国的独特优势。讲习班将讨论三个在模拟工具方面有不同需求的应用领域，这些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尺度的量子方法；软材料和生物材料需要原子、分子或粗粒度的动力学；结构材料通常从介观到连续。美国-欧盟材料理论和计算研讨会将探索和报告欧盟和美国科学界就与美国材料基因组计划(MGI)相关的主题进行合作的潜在领域。通过缩短重要材料发现和技术的上市时间来推进MGI愿景，将为美国、欧盟和世界带来经济利益。

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.