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A Framework for Approximating Eigenpairs in Electronic Structure Computations
September/October 2004 (vol. 6 no. 5)
pp. 50-59
Wilfried N. Gansterer, University of Vienna
Yihua Bai, University of Tennessee
Robert M. Day, University of Tennessee
Robert C. Ward, University of Tennessee
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, Sept.-Oct. 2004, doi:10.1109/MCSE.2004.25
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