Issue No.05 - September/October (2004 vol.6)
Wilfried N. Gansterer , University of Vienna
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.
CApE, Computing Approximate Eigensystems, electronic structure computations, algorithm
Wilfried N. Gansterer, Robert M. Day, Robert C. Ward, "A Framework for Approximating Eigenpairs in Electronic Structure Computations", Computing in Science & Engineering, vol.6, no. 5, pp. 50-59, September/October 2004, doi:10.1109/MCSE.2004.25