Simulating nanoscale processes in solids using DFT and the quasicontinuum method

A framework is proposed for the investigation of chemical and mechanical properties of nanostructures. The methodology is based on a two-step approach to compute the electronic density distribution in and around a nanostructure, mid then the equilibrium configuration of its nuclei. The Electronic Problem embeds interpolation and coupled cross-domain optimization techniques through a process called electronic reconstruction. In the second stage of the solution, the Ionic Problem repositions the nuclei of the nanostructure given the electronic density in the domain. The new ionic configuration is the solution of a nonlinear system based on a first-order optimality condition when minimizing the total energy associated with the nanostructure. The overall goal is a substantial increase in the dimension of the nanostructures that can be simulated by using approaches that include accurate DFT computation. This increase stems from the fact that during the solution of the Electronic Problem expensive DFT calculations are limited to a small number of subdomains. For the Ionic Problem, computational gains result from approximating the position of the nuclei in terms of a reduced number of representative nuclei following the quasicontinuum paradigm.