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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Vydané v:	Physical review letters Ročník 112; číslo 4; s. 046401
Hlavní autori:	Osei-Kuffuor, Daniel, Fattebert, Jean-Luc
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States American Physical Society (APS) 31.01.2014
Predmet:	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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Popis
Shrnutí:	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 practical computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic wave functions are confined, and a cutoff beyond which the components of the overlap matrix can be omitted when computing selected elements of its inverse. We demonstrate the algorithm's excellent parallel scaling for up to 101,952 atoms on 23,328 processors, with a wall-clock time of the order of 1 min per molecular dynamics time step and numerical error on the forces of less than 7×10(-4) Ha/Bohr.
Bibliografia:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 USDOE DE-AC52-07NA27344
ISSN:	0031-9007 1079-7114 1079-7114
DOI:	10.1103/PhysRevLett.112.046401