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Carnegie Mellon Center for Nonlinear Analysis
Multiscale Atomistic Modeling of Ferroelectrics


Jason Marshall
Civil and Environmental Engineering
Carnegie Mellon University

Abstract: Real-space modeling of ferroelectrics is challenging due to the long-range nature of electrostatic fields. We present a multiscale method that efficiently handles electrostatic fields while seamlessly allowing for atomistic resolution at regions of interest. Our approach is based on a combination of the Quasicontinuum method for the atomic interactions, and an efficient and iterative method that exploits analogies with the Cauchy-Born rule for the electrostatic fields. We present examples with complex geometries, e.g. free-surface nucleation.