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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Summary: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.
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USDOE
DE-AC52-07NA27344
ISSN:0031-9007
1079-7114
1079-7114
DOI:10.1103/PhysRevLett.112.046401