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Linear Scaling DFT for defects in metals

Ponga, Mauricio and Ariza, Pilar and Ortiz, Michael and Bhattacharya, Kaushik (2014) Linear Scaling DFT for defects in metals. In: Annual Meeting Supplemental Proceedings. John Wiley & Sons, Inc. , Hoboken, New Jersey, pp. 265-272. ISBN 9781118889725.

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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.

Item Type:Book Section
Related URLs:
URLURL TypeDescription
Ponga, Mauricio0000-0001-5058-1454
Ariza, Pilar0000-0003-0266-0216
Ortiz, Michael0000-0001-5877-4824
Bhattacharya, Kaushik0000-0003-2908-5469
Additional Information:© 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.
Funding AgencyGrant Number
Ministerio de Ciencia e Innovaciόn (MCINN)DPI2009-14305-C02-01
Consejería de Innovaciόn of Junta de AndalucíaP09-TEP-4493
Army Research LaboratoryW9llNF-12-2-0022
Subject Keywords:Multiscale Modeling of Materials, Crystals Defects, Quantum Mechanics, Density Functional Theory, Linear Scaling DFT
Record Number:CaltechAUTHORS:20141124-095544294
Persistent URL:
Official Citation:Ponga M., Ariza P., Ortiz M., Bhattacharya K. (2014) Linear Scaling DFT for defects in metals. In: The Minerals, Metals & Materials Society (eds) TMS 2014: 143rd Annual Meeting & Exhibition. Springer, Cham
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:52091
Deposited On:24 Nov 2014 21:43
Last Modified:10 Nov 2021 19:20

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