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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Vydáno v:	Physical review letters Ročník 112; číslo 4; s. 046401
Hlavní autoři:	Osei-Kuffuor, Daniel, Fattebert, Jean-Luc
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	United States American Physical Society (APS) 31.01.2014
Témata:	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
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