Accelerated Block Preconditioned Gradient method for large scale wave functions calculations in Density Functional Theory

Journal Article · Wed Jan 20 00:00:00 EST 2010 · Journal of Computational Physics

DOI:https://doi.org/10.1016/j.jcp.2009.09.035· OSTI ID:21333923

Fattebert, J.-L. ^[1]

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1. Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, Livermore, CA 94551 (United States), E-mail: [e-mail]

An Accelerated Block Preconditioned Gradient (ABPG) method is proposed to solve electronic structure problems in Density Functional Theory. This iterative algorithm is designed to solve directly the non-linear Kohn-Sham equations for accurate discretization schemes involving a large number of degrees of freedom. It makes use of an acceleration scheme similar to what is known as RMM-DIIS in the electronic structure community. The method is illustrated with examples of convergence for large scale applications using a finite difference discretization and multigrid preconditioning.

• OSTI ID: 21333923
• Journal Information: Journal of Computational Physics, Vol. 229, Issue 2; Other Information: DOI: 10.1016/j.jcp.2009.09.035; PII: S0021-9991(09)00527-0; Copyright (c) 2009 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9991
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ACCELERATION
ALGORITHMS
CONVERGENCE
DEGREES OF FREEDOM
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
EQUATIONS
ITERATIVE METHODS
NONLINEAR PROBLEMS
WAVE FUNCTIONS