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

本次研讨会将作为一个论坛，以回顾的方式审查科学和工程软件和代码(SESC)从开始、部署到采用所面临的挑战。这次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话题。总的目标是通过案例研究的方法，通过分享的经验和成功的故事，确定共同的主线，从而为当代科学基础设施的起源提供新的视角和见解。更长期的目标是在计算科学、工程、数学和自然科学领域开发新的教育和研究计划，这些计划更了解预期的挑战，并更仔细地为新的充满活力的计算科学基础设施创建社区做出贡献。演讲者将来自SESC开发工作，这些工作如今已成为材料发现和创新的事实上的标准工具。将介绍与材料科学相关的主要建模尺度：量子、分子动力学、介观尺度、材料信息和连续介质。它们将作为案例研究，范围包括多年的开发、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。如果存在用于创建、部署和维护SESC的最佳实践模型，本次研讨会的目的是确定该模型，并从根本上实现关于网络基础设施、ICME、MGI等的更大范围的对话。普通与会者和观察者可以期望了解SESC的发展历史，而且往往是曲折的历史，今天被视为紧急或成功的。

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.