.: DFT-Based Nanostructure Investigation :.

This project focuses on the development of software reconstruction (RECON) 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 and then the displacement 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 deals with repositioning the nuclei of the nanostructure given the electronic density in the domain.

The long-term goal of this work is a substantial increase in the dimension of the nanostructures that can be simulated by using approaches that include accurate DFT computation. The increase in nanostructure size results from the key observation that during the solution of the Electronic Problem expensive DFT calculations typically carried out with dedicated third-party software such as NWChem or Gaussian03 are limited to a small number of subdomains; the electronic density is then reconstructed elsewhere. For the Ionic Problem, computational gains result from approximating the dislocation of the nuclei in terms of a reduced number of representative points following the quasicontinuum paradigm.