Quasicontinuum-Like Reduction of Density Functional Theory Calculations of Nanostructures
D. Negrut, M. Anitescu, A. El-Azab and P. Zapol
Journal of Nanoscience and Nanotechnology, 8, 3729–3740 (2008).


Density functional theory can accurately predict chemical and mechanical properties of nanostructures, although at a high computational cost. A quasicontinuum-like framework is proposed to substantially increase the size of the nanostructures accessible to simulation. It takes advantage of the near periodicity of the atomic positions in some regions of nanocrystalline materials to establish an interpolation scheme for the electronic density in the system. The electronic problem embeds interpolation and coupled cross-domain optimization techniques through a process called electronic reconstruction. For the optimization of nuclei positions, computational gains result from explicit consideration of a reduced number of representative nuclei and interpolating the positions of the rest of nuclei following the quasicontinuum paradigm. Numerical tests using the Thomas-Fermi-Dirac functional demonstrate the validity of the proposed framework within the orbital-free density functional theory.