Successfully accomplishing materials by design is a potentially enabling path toward discovering efficient and cost effective carbon dioxide capture and release materials, electrochemical energy storage, conversion or transmission materials, improved engineering materials, novel catalytic materials, and efficient electronic and optoelectronic materials. Such a “materials by design” must be achieved by a combination of theory, computational modeling/simulation, experimental synthesis, characterization, and rigorous validation. The goal of this workshop is to gather a number of the experts and participants in the field of computational materials and chemical science along with experimental synthesis and characterization experts to discuss current stateof-the-art approaches for materials by design and to develop a road map/consensus for improvements and efficient implementation. This workshop will include presentations and discussions on the use of high throughput computational screening as well as current force fieldbased approaches that are evolving toward enabling the study of chemical reactions and interfacial interactions where electronic polarizability and charge transfer become especially important. Current topics to be discussed are: the development of efficient strategies for highthroughput computational materials design, the definition of database standards, synergistic use of complementary techniques, ranging from quantum chemical to density functional to force fieldbased simulations, for an exhaustive and accurate description of a large variety of systems. For efficient implementation of computational approaches that are potentially enabling to materials by design, the paradigm of heterogeneous computing, where multiple CPUs and GPUs are utilized, will be a topic for discussion and presentations. Tentative speakers: Adri van Duin, Pennsylvania State University Stefano Curtarolo, Duke University Maro Buongiorno-Nardelli, North Carolina State University Robert J. Harrison, Joint Institute for Computational Sciences David Singh, MSTD Jeremy Smith, UT/ORNL Marco Fornari, Central Michigan University Jorge Sofo, Pennsylvania State University Chris Wolverton, Northwestern University Jerry Bernholc, North Carolina State University
Contact:
Bobby G. Sumpter or Marco Nardelli
sumpterbg@ornl.gov
