A REAL-SPACE PARALLEL OPTIMIZATION MODEL REDUCTION APPROACH FOR ELECTRONIC STRUCTURE COMPUTATION IN LARGE NANOSTRUCTURES USING ORBITAL-FREE DENSITY FUNCTIONAL THEORY

摘要

The goal of this work is the development of a highly parallel approach to computing the electron density in nanostruc-tures. In the context of orbital-free density functional theory, a model reduction approach leads to a parallel algorithm that mirrors the subdomain partitioning of the problem. The resulting form of the energy functional that is subject to the minimization process is compact and simple. Computation of gradient and hessian information is immediate. The salient attribute of the proposed methodology is the use of model reduction (reconstruction) within the framework of electronic structure computation.