Quantum Simulation of Materials at Micron Scales and Beyond @
The ability to perform quantum simulations of materials properties over length scales that are relevant to experiments represents a grand challenge in computational materials science. We 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 the quasicontinuum approach with orbital-free density functional theory as its sole energetics formulation. The method - QCDFT- is applied to a nanoindentation study of an Al thin film, and the results are compared to a conventional quasicontinuum approach. The results suggest that QCDFT represents a new direction for the quantum simulation of materials at length scales that are relevant to experiments.
