A Framework for Approximating Eigenpairs in Electronic Structure Computations

CiSE
2004
Issue No. 5 - September/October
Abstract - A Framework for Approximating Eigenpairs in Electronic Structure Computations

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September/October 2004 (vol. 6 no. 5)

pp. 50-59

	ASCII Text	x
	Wilfried N. Gansterer, Yihua Bai, Robert M. Day, Robert C. Ward, "A Framework for Approximating Eigenpairs in Electronic Structure Computations," Computing in Science and Engineering, vol. 6, no. 5, pp. 50-59, September/October, 2004.

	BibTex	x
	@article{ 10.1109/MCSE.2004.25, author = {Wilfried N. Gansterer and Yihua Bai and Robert M. Day and Robert C. Ward}, title = {A Framework for Approximating Eigenpairs in Electronic Structure Computations}, journal ={Computing in Science and Engineering}, volume = {6}, number = {5}, issn = {1521-9615}, year = {2004}, pages = {50-59}, doi = {http://doi.ieeecomputersociety.org/10.1109/MCSE.2004.25}, publisher = {IEEE Computer Society}, address = {Los Alamitos, CA, USA}, }

	RefWorks Procite/RefMan/Endnote	x
	TY - MGZN JO - Computing in Science and Engineering TI - A Framework for Approximating Eigenpairs in Electronic Structure Computations IS - 5 SN - 1521-9615 SP50 EP59 EPD - 50-59 A1 - Wilfried N. Gansterer, A1 - Yihua Bai, A1 - Robert M. Day, A1 - Robert C. Ward, PY - 2004 KW - CApE KW - Computing Approximate Eigensystems KW - electronic structure computations KW - algorithm VL - 6 JA - Computing in Science and Engineering ER -

Wilfried N. Gansterer, University of Vienna

Yihua Bai, University of Tennessee

Robert M. Day, University of Tennessee

Robert C. Ward, University of Tennessee

DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/MCSE.2004.25

Our framework, Computing Approximate Eigensystems (CApE), efficiently approximates symmetric linear eigenvalue problems occurring in the self-consistent field method used during electronic structure computations. CApE has several algorithmic tools that both detect matrix structure in application problems and compute solutions to prescribed accuracy.

Index Terms:

CApE, Computing Approximate Eigensystems, electronic structure computations, algorithm

Citation:

Wilfried N. Gansterer, Yihua Bai, Robert M. Day, Robert C. Ward, "A Framework for Approximating Eigenpairs in Electronic Structure Computations," Computing in Science and Engineering, vol. 6, no. 5, pp. 50-59, Sep./Oct. 2004, doi:10.1109/MCSE.2004.25

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