Title :
Framework for approximating eigenpairs in electronic structure computations
Author :
Gansterer, Wilfried N. ; Bai, Yihua ; Day, Robert M. ; Ward, Robert C.
Author_Institution :
Vienna Univ., Austria
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.
Keywords :
computational complexity; eigenvalues and eigenfunctions; electronic structure; physics computing; problem solving; CApE framework; eigenpair approximation; electronic structure computations; linear eigenvalue problems; matrix structure; Central Processing Unit; Concurrent computing; Floating-point arithmetic; High performance computing; Nuclear electronics; Optical computing; Quantum computing; Schrodinger equation; Software algorithms; Software packages; 65; CApE; Computing Approximate Eigensystems; algorithm; electronic structure computations;
Journal_Title :
Computing in Science & Engineering
DOI :
10.1109/MCSE.2004.25
