Linear Scaling DFT for defects in metals
This work presents a study of defects in solid using Density Functional Theory (DFT) as the only input to predict its information energies. The method used, called the Linnear Scaling Spectral Gauss Quadrature (LSSGQ), has linear scaling with the number of atoms for insulators as well as for metals. This behaviour allows us to stimulate relatively large systems in a fraction of the time demanded by other traditional DFT methods. We demostrate the effectiveness of the method, the linear scaling of large problems and also the size dependence in the formation energy of defects through the simulation of (001) surface relaxation and single vacancy in Body Centered Cubic (BCC) Sodium crystals.
© 2014 Wiley & Sons, Inc. Published Online: 24 Jan 2014.Published Print: 1 Feb 2014. This work was part of the thesis of MP at the University of Seville and was supported by the Ministerio de Ciencia e Innovaciόn of Spain (DPI2009-14305-C02-01) and the support of the Consejería de Innovaciόn of Junta de Andalucía (P09-TEP-4493). This research was also sponsored by the US Army Research Laboratory and was accomplished under Cooperative Agreement Number W9llNF-12-2-0022.