From electrons to finite elements: A concurrent multiscale approach for metals
G. Lu, E. B. Tadmor and E. Kaxiras
Physical Review B, 73, Art. No. 024108 (2006).

ABSTRACT
We present a multiscale modeling approach that concurrently couples
quantum-mechanical, classical atomistic, and continuum mechanical simulations in
a unified fashion for metals. This approach is particularly useful for systems
where chemical interactions in a small region can affect the macroscopic
properties of a material. We discuss how the coupling across different scales
can be accomplished efficiently, and we apply the method to multiscale
simulations of an edge dislocation in aluminum in the absence and presence of H
impurities.