State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems

Authors:
Christof Vömel;Stanimire Z. Tomov;Osni A. Marques;A. Canning;Lin-Wang Wang;Jack J. Dongarra
Affiliations:
Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States;Computer Science Department, University of Tennessee, Knoxville, TN 37996-3450, United States;Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States;Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States;Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States;Computer Science Department, University of Tennessee, Knoxville, TN 37996-3450, United States
Venue:
Journal of Computational Physics
Year:
2008

Citing 19
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Abstract

The band edge states determine optical and electronic properties of semiconductor nano-structures which can be computed from an interior eigenproblem. We study the reliability and performance of state-of-the-art iterative eigensolvers on large quantum dots and wires, focusing on variants of preconditioned CG, Lanczos, and Davidson methods. One Davidson variant, the GD+k (Olsen) method, is identified to be as reliable as the commonly used preconditioned CG while consistently being between two and three times faster.