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:
- Overviews of existing atomistic simulation cyberinfrastructures
- Studies of interatomic model transferability and characterization of atomic configurations
- Development of standards for flexible and extendable representations of material properties
- Case-studies on the use of currently available atomistic simulation infrastructures
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Analytic bond-order potentials: from the electronic structure to million atom simulations Ralf Drautz, Ruhr-Universität Bochum |
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ASE, GPAW, CMR, and that kind of tools Karsten W. Jacobsen, Technical University of Denmark |
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Assessing the transferability of ReaxFF for alumina polymorphs Shawn P. Coleman, University of Arkansas, United States |
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Atomistic simulations of materials chemistry: from nanoelectronics to energetic materials Alejandro Strachan, Purdue University, United States |
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Atomistic studies of material dynamics: from petascale to exascale Timothy Germann, Los Alamos National Laboratory |
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Edwin Antillon, Purdue University, United States |
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Ellad Tadmor, University of Minnesota, United States |
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Estimation of elastic modulus of confined polymer near interface by molecular dynamics simulation Zhiwei Cui, Northwestern University |
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Importance of the electronic kinetic energy in polarizable force fields Toon Verstraelen, Ghent University |
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Improving reproducibility and automation in atomistic simulations Chandler Becker, NIST, United States |
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Mauricio Ponga, California Institute of Technology, United States |
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Ryan Elliott, University of Minnesota, United States |
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Large-scale atomistic materials simulation using quantum-accurate interatomic potentials Aidan Thompson, Sandia National Laboratories |
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Yong-Wei Zhang, Institute of High Performance Computing |
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Molecular dynamics study of resistance-switching in nanoscale electrometallization cells Nicolas Onofrio, Purdue University, United States |
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Mythbusting scientific knowledge transfer with nanoHUB.org Gerhard Klimeck, Purdue University |
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Potential transferability and the Knowledgebase of Interatomic Models Daniel Karls, University of Minnesota, United States |
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Reactive force fields – current status, needs, and challenges John Kieffer, University of Michigan |
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Repository for phase-based data Ursula Kattner, National Institute of Standards and Technology |
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Representing atomic environments Albert Bartók-Pártay, University of CambridgeUniversity of Cambridge, United Kingdom |
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ScaFaCoS – A Scalable library of Fast Coulomb Solvers for particle Systems Godehard Sutmann, Research Centre Juelich |
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Simulation of complex materials structures with charge optimized many-body potentials Simon Phillpot, University of Florida |
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Strain functionals for characterizing atomistic geometries Edward Kober, Los Alamos National Laboratory |
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David Hsu, Northwestern University, United States |
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Transferability of empirical force fields for complex hydrated calcio-silicate layered materials Rouzbeh Shahsavari, Rice University |