Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory

Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory

A linear-scaling algorithm based on a divide-and-conquer (DC) scheme is designed to perform large-scale molecular-dynamics simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory (DFT). This scheme is applied to the thermite reacti...

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Main Authors: Vashishta P., Kalia R. K., Shimojo F., Ohmura S., Nakano A.
Format: Article
Language:English
Published: EDP Sciences 2011-05-01
Series:EPJ Web of Conferences
Online Access:http://dx.doi.org/10.1051/epjconf/20111503005
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spelling doaj-0c3d9fb7c0cd446fb04b4ab07bd40c882021-08-02T18:36:15ZengEDP SciencesEPJ Web of Conferences2100-014X2011-05-01150300510.1051/epjconf/20111503005Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theoryVashishta P.Kalia R. K.Shimojo F.Ohmura S.Nakano A.A linear-scaling algorithm based on a divide-and-conquer (DC) scheme is designed to perform large-scale molecular-dynamics simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory (DFT). This scheme is applied to the thermite reaction at an Al/Fe2O3 interface. It is found that mass diffusion and reaction rate at the interface are enhanced by a concerted metal-oxygen flip mechanism. Preliminary simulations are carried out for an aluminum particle in water based on the conventional DFT, as a target system for large-scale DC-DFT simulations. A pair of Lewis acid and base sites on the aluminum surface preferentially catalyzes hydrogen production in a low activation-barrier mechanism found in the simulations http://dx.doi.org/10.1051/epjconf/20111503005
collection DOAJ
language English
format Article
sources DOAJ
author Vashishta P.
Kalia R. K.
Shimojo F.
Ohmura S.
Nakano A.
spellingShingle Vashishta P.
Kalia R. K.
Shimojo F.
Ohmura S.
Nakano A.
Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory
EPJ Web of Conferences
author_facet Vashishta P.
Kalia R. K.
Shimojo F.
Ohmura S.
Nakano A.
author_sort Vashishta P.
title Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory
title_short Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory
title_full Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory
title_fullStr Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory
title_full_unstemmed Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory
title_sort large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory
publisher EDP Sciences
series EPJ Web of Conferences
issn 2100-014X
publishDate 2011-05-01
description A linear-scaling algorithm based on a divide-and-conquer (DC) scheme is designed to perform large-scale molecular-dynamics simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory (DFT). This scheme is applied to the thermite reaction at an Al/Fe2O3 interface. It is found that mass diffusion and reaction rate at the interface are enhanced by a concerted metal-oxygen flip mechanism. Preliminary simulations are carried out for an aluminum particle in water based on the conventional DFT, as a target system for large-scale DC-DFT simulations. A pair of Lewis acid and base sites on the aluminum surface preferentially catalyzes hydrogen production in a low activation-barrier mechanism found in the simulations
url http://dx.doi.org/10.1051/epjconf/20111503005
work_keys_str_mv AT vashishtap largescaleatomisticsimulationsofnanostructuredmaterialsbasedondivideandconquerdensityfunctionaltheory
AT kaliark largescaleatomisticsimulationsofnanostructuredmaterialsbasedondivideandconquerdensityfunctionaltheory
AT shimojof largescaleatomisticsimulationsofnanostructuredmaterialsbasedondivideandconquerdensityfunctionaltheory
AT ohmuras largescaleatomisticsimulationsofnanostructuredmaterialsbasedondivideandconquerdensityfunctionaltheory
AT nakanoa largescaleatomisticsimulationsofnanostructuredmaterialsbasedondivideandconquerdensityfunctionaltheory
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