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

Schedule

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Analytic bond-order potentials: from the electronic structure to million atom simulations

Ralf Drautz, Ruhr-Universität Bochum

ASE, GPAW, CMR, and that kind of tools

Karsten W. Jacobsen, Technical University of Denmark

Assessing the transferability of ReaxFF for alumina polymorphs

Shawn P. Coleman, University of Arkansas, United States
Douglas E. Spearot, University of Arkansas, United States

Atomistic simulations of materials chemistry: from nanoelectronics to energetic materials

Alejandro Strachan, Purdue University, United States

Atomistic studies of material dynamics: from petascale to exascale

Timothy Germann, Los Alamos National Laboratory

Coarse-grained simulations of material shock compression: interplay between mechanics, thermals, and chemistry

Edwin Antillon, Purdue University, United States

Ensuring reliability, reproducibility and transferability in atomistic simulations: The knowledgebase of interatomic models (https://openkim.org)

Ellad Tadmor, University of Minnesota, United States
Ryan Elliott, University of Minnesota, United States
Daniel Karls, University of Minnesota, United States
Adam Ludvik, University of Minnesota, United States
James Sethna, Cornell University, United States
Matthew Bierbaum, Cornell University, United States
Alexander Alemi, Cornell University, United States
Trevor Wennblom, Silicon Life Sciences, United States

Estimation of elastic modulus of confined polymer near interface by molecular dynamics simulation

Zhiwei Cui, Northwestern University

Importance of the electronic kinetic energy in polarizable force fields

Toon Verstraelen, Ghent University

Improving reproducibility and automation in atomistic simulations

Chandler Becker, NIST, United States
Zachary Trautt, NIST, United States

Influence of different interatomic potentials in void growth, dislocations emission and temperature evolution

Mauricio Ponga, California Institute of Technology, United States
Michael Ortiz, California Institute of Technology, United States
Pilar Ariza, Univeristy of Seville, Spain

Knowledgebase of Interatomic Models application programming interface as a standard for molecular simulations

Ryan Elliott, University of Minnesota, United States
Ellad Tadmor, University of Minnesota, United States
Daniel Karls, University of Minnesota, United States
Adam Ludvik, University of Minnesota, United States
James Sethna, Cornell University, United States
Matthew Bierbaum, Cornell University, United States
Alexander Alemi, Cornell University, United States
Trevor Wennblom, Silicon Life Sciences, Inc., United States

Large-scale atomistic materials simulation using quantum-accurate interatomic potentials

Aidan Thompson, Sandia National Laboratories

Molecular dynamics simulations of the structures and mechanical properties of ZDOL polymer films on diamond-like carbon

Yong-Wei Zhang, Institute of High Performance Computing

Molecular dynamics study of resistance-switching in nanoscale electrometallization cells

Nicolas Onofrio, Purdue University, United States
Alejandro Strachan, Purdue University, United States

Mythbusting scientific knowledge transfer with nanoHUB.org

Gerhard Klimeck, Purdue University

Potential transferability and the Knowledgebase of Interatomic Models

Daniel Karls, University of Minnesota, United States
Ryan Elliott, University of Minnesota, United States
Ellad Tadmor, University of Minnesota, United States

Reactive force fields – current status, needs, and challenges

John Kieffer, University of Michigan

Repository for phase-based data

Ursula Kattner, National Institute of Standards and Technology

Representing atomic environments

Albert Bartók-Pártay, University of CambridgeUniversity of Cambridge, United Kingdom
Gábor Csányi, University of CambridgeUniversity of Cambridge, United Kingdom

ScaFaCoS – A Scalable library of Fast Coulomb Solvers for particle Systems

Godehard Sutmann, Research Centre Juelich

Simulation of complex materials structures with charge optimized many-body potentials

Simon Phillpot, University of Florida

Strain functionals for characterizing atomistic geometries

Edward Kober, Los Alamos National Laboratory
Paul Welch, Los Alamos National Laboratory, United States

Systematic method for thermomechanically consistent coarse graining: a universal model for methacrylate-based polymers

David Hsu, Northwestern University, United States
Wenjie Xia, Northwestern University, United States
Sinan Keten, Northwestern University, United States
Steven Arturo, Dow Chemical Company, United States

Transferability of empirical force fields for complex hydrated calcio-silicate layered materials

Rouzbeh Shahsavari, Rice University