Issue No. 05 - September/October (2004 vol. 6)
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/MCSE.2004.25
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.
CApE, Computing Approximate Eigensystems, electronic structure computations, algorithm
Y. Bai, W. N. Gansterer, R. C. Ward and R. M. Day, "A Framework for Approximating Eigenpairs in Electronic Structure Computations," in Computing in Science & Engineering, vol. 6, no. , pp. 50-59, 2004.