California State University Northridge – Princeton University MRSEC PREM: Multidisciplinary Research and Education in Computational Materials Science » Figure1
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We have developed a novel multiscale modeling approach that can simulate multi-millions of atoms effectively via density functional theory. The method is based on the framework of quasicontinuum approach with orbital-free density functional theory. The method – QCDFT- has been applied to a nanoindentation study of an Al thin film, and the results are compared to a conventional quasicontinuum approach.