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Quasi-continuum orbital-free density-functional theory: A route to multi-million atom non-periodic DFT calculation

Gavini, Vikram and Bhattacharya, Kaushik and Ortiz, Michael (2007) Quasi-continuum orbital-free density-functional theory: A route to multi-million atom non-periodic DFT calculation. Journal of the Mechanics and Physics of Solids, 55 (4). pp. 697-718. ISSN 0022-5096. https://resolver.caltech.edu/CaltechAUTHORS:20131007-153105987

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Abstract

Density-functional theory (DFT) has provided insights into various materials properties in the recent decade. However, its computational complexity has made other aspects, especially those involving defects, beyond reach. Here, we present a method that enables the study of multi-million atom clusters using orbital-free density-functional theory (OFDFT) with no spurious physics or restrictions on geometry. The key ideas are: (i) a real-space formulation; (ii) a nested finite-element implementation of the formulation and (iii) a systematic means of adaptive coarse-graining retaining full resolution where necessary and coarsening elsewhere with no patches, assumptions or structure. We demonstrate the method, its accuracy under modest computational cost and the physical insights it offers by studying one and two vacancies in aluminum crystals consisting of millions of atoms.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/j.jmps.2007.01.012 DOIArticle
http://www.sciencedirect.com/science/article/pii/S0022509607000221PublisherArticle
ORCID:
AuthorORCID
Bhattacharya, Kaushik0000-0003-2908-5469
Ortiz, Michael0000-0001-5877-4824
Additional Information:© 2007 Elsevier Ltd. Received 14 September 2006; received in revised form 23 January 2007; accepted 25 January 2007. The financial support of the Army Research Office under MURI Grant No. DAAD19-01-1-0517 is gratefully acknowledged. MO also gratefully acknowledges the support of the Department of Energy through Caltech’s ASCI ASAP Center for the Simulation of the Dynamic Response of Materials.
Funders:
Funding AgencyGrant Number
Army Research Office (ARO)DAAD19-01-1-0517
Department of Energy (DOE)UNSPECIFIED
Caltech ASCI ASAP Center for the Simulation of the Dynamic Response of MaterialsUNSPECIFIED
Subject Keywords:quasi-continuum; density-functional theory (DFT); finite-elements; calculus of variations; vacancies in aluminium
Issue or Number:4
Record Number:CaltechAUTHORS:20131007-153105987
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20131007-153105987
Official Citation:Vikram Gavini, Kaushik Bhattacharya, Michael Ortiz, Quasi-continuum orbital-free density-functional theory: A route to multi-million atom non-periodic DFT calculation, Journal of the Mechanics and Physics of Solids, Volume 55, Issue 4, April 2007, Pages 697-718, ISSN 0022-5096, http://dx.doi.org/10.1016/j.jmps.2007.01.012. (http://www.sciencedirect.com/science/article/pii/S0022509607000221)
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:41723
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:07 Oct 2013 22:45
Last Modified:24 Feb 2020 10:30

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