Development of High-Performance Quasicontinuum and Equilibrium Map Methods
This project focuses on the development and application of high-performance methods for spanning multiple length and time scales in atomistic simulations. Efforts will focus on a number of directions:
- Development of a high-performance 3D implementation of the spatial multiscale Quasi-Continuum (QC) method that greatly reduces the computational cost of atomistic simulations by only retaining atomistic resolution where necessary and using a continuum approximation elsewhere. MSI resources are used to test different parallelization strategies and to perform QC production runs in a project related to the fracture of silicon MEMS devices.
- Development of a high-performance Equilibrium Map (EM) method that uses continuation methods to build a graph of the stable and unstable states available to a nanostructure under loading and using Kinetic Monte Carlo to predict the stochastic response of the nanostructure at any desired loading rate. MSI resources are used to perform production runs to build the EMs for different systems of interest.
- Development of a method within the Knowledgebase of Interatomic Models (KIM) project for assessing the transferability of interatomic potentials used in atomistic and multiscale simulations by comparing their predictions to density functional theory (DFT) calculations. MSI resources are used to perform DFT calculations to obtain high quality reference data.
A Research Spotlight featuring the group's work appeared on the MSI website in July 2014.
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