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

Authors:
J. -L. Fattebert
Affiliations:
Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, Livermore, CA 94551, United States
Venue:
Journal of Computational Physics
Year:
2010

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Abstract

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.