Multiscale Atomistic Modeling of Ferroelectrics
Jason Marshall
Civil and Environmental Engineering
Carnegie Mellon University
jmarshal@andrew.cmu.edu
Civil and Environmental Engineering
Carnegie Mellon University
jmarshal@andrew.cmu.edu
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.