Symposium: Computation-Enabled Materials Discovery; College Park, Maryland; May 20, 2015

本次研讨会将作为一个论坛，以回顾的方式审视科学和工程软件和代码（SESCs）从开始到部署到采用所面临的挑战。这个为期一天的研讨会的重点是与材料科学的计算方面有关的主题。总体目标是通过案例研究的方法，通过共享的经验和成功故事来确定共同的线索，从而为当代科学基础设施的起源提供新的视角和见解。长期目标是在计算科学、工程、数学和自然科学领域开发新的教育和研究项目，这些项目更了解预期的挑战，更慎重地为计算科学基础设施创造的新的充满活力的社区做出贡献。演讲者将从SESC的开发工作中脱颖而出，这些工作今天已经成为材料发现和创新的事实上的标准工具。与材料科学相关的主要建模尺度将被表示为：量子、分子动力学、中尺度、材料信息和连续体。它们将作为案例研究，涵盖发展年限、材料理论的物理描述水平、社区采用程度以及主要负责管理和维护的部门。如果存在创建、部署和维护SESCs的最佳实践模型，那么本次研讨会的目的是确定该模型，并从根本上实现在网络基础设施、ICME、MGI等方面进行更大规模的对话。一般的与会者和观察者可以期望了解到当今被视为新兴或成功的SESCs的发展（通常是迂回的）历史。

This symposium will serve as a forum to examine in a retrospective manner the challenges facing science and engineering software and codes (SESCs) from inception, to deployment, to adoption. The focus of this one-day symposium is on topics related to computational aspects of material science. The overall objective is to identify common threads via shared experiences and success stories through a case-study approach and thereby offer new perspectives and insights about the genesis of contemporary scientific infrastructure. The longer term goals are to develop new educational and research programs in computational sciences, engineering, mathematics, and natural sciences that are more informed about expected challenges and more deliberate about contributing to new vibrant communities of computational scientific infrastructure creation. Speakers will be featured from SESC development efforts that today have emerged into de facto standard tools for materials discovery and innovation. The primary modeling scales relevant to materials science will be represented: quantum, molecular dynamics, mesoscale, materials information, and continuum. They will serve as case studies ranging in years of development, level of physical description of the materials theory, degree of community adoption, and the sector that predominantly sees to the curation and maintenance. If a model for best-practices exists for creating, deploying, and maintaining SESCs, the intent of this symposium is to identify this model and fundamentally enable larger dialogues on Cyberinfrastructure, ICME, MGI, and the like. General attendees and observers can expect to learn the developmental, and often circuitous, histories of SESCs seen today as emergent or successful.