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

University Of Maryland, College Park, College Park MD

Investigators

Abstract

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.