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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Bibliographic Details

Published in:	The European physical journal. ST, Special topics Vol. 196; no. 1; pp. 53 - 63
Main Authors:	Shimojo, F., Ohmura, S., Nakano, A., Kalia, R. K., Vashishta, P.
Format:	Journal Article
Language:	English
Published:	Berlin/Heidelberg Springer-Verlag 01-05-2011
Subjects:	Atomic Classical and Continuum Physics Condensed Matter Physics Materials Science Measurement Science and Instrumentation Molecular Optical and Plasma Physics Physics Physics and Astronomy Hydrogen Production Thermite Reaction Molecular Dynamic Step European Physical Journal Special Topic Grotthuss Mechanism
Online Access:	Get full text
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