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

研讨会：计算支持的材料发现；

• 批准号: 1540302
• 负责人: Peter Chung
• 金额: $ 0.74万
• 依托单位: University of Maryland, College Park
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-04-01 至 2015-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1540302&HistoricalAwards=false
• 关键词: Symposium; Computation; Enabled; Materials; Discovery

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.

本次研讨会将作为一个论坛，以回顾的方式研究科学和工程软件和代码（SESC）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的主题。总体目标是通过案例研究方法，通过分享经验和成功故事，确定共同点，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，更愿意为创造计算科学基础设施的新的充满活力的社区做出贡献。演讲者将从SESC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，介观尺度，材料信息和连续介质。 它们将作为案例研究，包括多年的发展，材料理论的物理描述水平，社区采用程度，以及主要关注策展和维护的部门。如果存在创建、部署和维护SESC的最佳实践模型，则本次研讨会的目的是确定该模型，并从根本上实现有关网络基础设施、ICME、MGI等的更大对话。一般的与会者和观察者可以期望学习的发展，往往是迂回的，历史的SESC今天被视为新兴或成功的。