Accurate and Scalable O ( N ) Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers

We present the first truly scalable first-principles molecular dynamics algorithm with O(N) complexity and controllable accuracy, capable of simulating systems with finite band gaps of sizes that were previously impossible with this degree of accuracy. By avoiding global communications, we provide a...

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Bibliographic Details

Published in:	Physical review letters Vol. 112; no. 4; p. 046401
Main Authors:	Osei-Kuffuor, Daniel, Fattebert, Jean-Luc
Format:	Journal Article
Language:	English
Published:	United States American Physical Society (APS) 31.01.2014
Subjects:	Accuracy Algorithms Computation DENSITY FUNCTIONAL THEORY Dynamical systems Electronics Energy gaps (solid state) MATERIALS SCIENCE Mathematical analysis MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE MOLECULAR DYNAMICS
ISSN:	0031-9007, 1079-7114, 1079-7114
Online Access:	Get full text
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