A Framework for Approximating Eigenpairs in Electronic Structure Computations

Authors:
Wilfried N. Gansterer;Yihua Bai;Robert M. Day;Robert C. Ward
Affiliations:
University of Vienna;University of Tennessee;University of Tennessee;University of Tennessee
Venue:
Computing in Science and Engineering
Year:
2004

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Abstract

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.