Comparison of nonlinear conjugate-gradient methods for computing the electronic properties of nanostructure architectures

Stanimire Tomov; Julien Langou; Andrew Canning; Lin Wang Wang; Jack Dongarra

doi:10.1007/11428862_44

Comparison of nonlinear conjugate-gradient methods for computing the electronic properties of nanostructure architectures

Stanimire Tomov, Julien Langou, Andrew Canning, Lin Wang Wang, Jack Dongarra

Research output: Contribution to journal › Conference article › peer-review

3 Scopus citations

Abstract

In this article we report on our efforts to test and expand the current state-of-the-art in eigenvalue solvers applied to the field of nanotechnology. We singled out the nonlinear conjugate gradients (CG) methods as the backbone of our efforts for their previous success in predicting the electronic properties of large nanostructures and made a library of three different solvers (two recent and one new) that we integrated into the parallel PESCAN (Parallel Energy SCAN) code [3] to perform a comparison.

Original language	English
Pages (from-to)	317-325
Number of pages	9
Journal	Lecture Notes in Computer Science
Volume	3516
Issue number	III
DOIs	https://doi.org/10.1007/11428862_44
State	Published - 2005
Externally published	Yes
Event	5th International Conference on Computational Science - ICCS 2005 - Atlanta, GA, United States Duration: May 22 2005 → May 25 2005

Funding

★ This work was supported by the US Department of Energy, Office of Science, Office of Advanced Scientific Computing (MICS) and Basic Energy Science under LAB03-17 initiative, contract Nos. DE-FG02-03ER25584 and DE-AC03-76SF00098.

Funders	Funder number
MICS
Office of Advanced Scientific Computing
U.S. Department of Energy
Office of Science
Basic Energy Sciences	DE-FG02-03ER25584, LAB03-17, DE-AC03-76SF00098

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abstract = "In this article we report on our efforts to test and expand the current state-of-the-art in eigenvalue solvers applied to the field of nanotechnology. We singled out the nonlinear conjugate gradients (CG) methods as the backbone of our efforts for their previous success in predicting the electronic properties of large nanostructures and made a library of three different solvers (two recent and one new) that we integrated into the parallel PESCAN (Parallel Energy SCAN) code [3] to perform a comparison.",

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AU - Tomov, Stanimire

AU - Langou, Julien

AU - Canning, Andrew

AU - Wang, Lin Wang

AU - Dongarra, Jack

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Y1 - 2005

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AB - In this article we report on our efforts to test and expand the current state-of-the-art in eigenvalue solvers applied to the field of nanotechnology. We singled out the nonlinear conjugate gradients (CG) methods as the backbone of our efforts for their previous success in predicting the electronic properties of large nanostructures and made a library of three different solvers (two recent and one new) that we integrated into the parallel PESCAN (Parallel Energy SCAN) code [3] to perform a comparison.

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ER -

Comparison of nonlinear conjugate-gradient methods for computing the electronic properties of nanostructure architectures

Abstract

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