Framework for approximating eigenpairs in electronic structure computations

Wilfried N. Gansterer, Yihua Bai, Robert M. Day, Robert C. Ward

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.