Interatomic Models in Materials Simulations: Theory, Standards, Infrastructure, and Applications
Society of Engineering Science (SES) Annual Technical Conference, Purdue University, October 1-3, 2014.
Ellad B. Tadmor, University of Minnesota, Ryan S. Elliott, University of Minnesota, James P. Sethna, Cornell University
Atomistic (nano- and multi-scale) simulations in engineering and materials science play a key role in realistic scientific and industrial applications. These approaches frequently use empirical interatomic models to represent the response of the material. Modern models are fitted to reproduce electronic structure and/or experimental results for a data set of representative atomic configurations. However until recently, no standardized approach existed for quantifying the range of applicability of an interatomic model or estimating the accuracy of its predictions. This made it difficult or even impossible to select an appropriate model for a given application. In addition, a lack of standardization in programming interfaces for models and the lack of a systematic infrastructure for archiving them has made it difficult to use interatomic models for new applications and to reproduce published results.
There are currently a wide array of efforts underway that actively aim to eliminate these difficulties, and thus, catapult the field of atomistic simulation to a new realm of productivity, efficiency, and accuracy. The Knowledgebase of Interatomic Models (KIM) project (https://openkim.org) is one example of such an effort. KIM allows users to compare model predictions with reference data, to generate new predictions by uploading simulation test codes, and to download models conforming to an application programming interface (API) standard that was developed in collaboration with the atomistic simulation community.
This symposium will consist of sessions focusing on various aspects of the challenges faced today by the atomistic simulation community. Session themes might include:
For more information, contact Ellad Tadmor at tadmor@aem.umn.edu