2009/01/17 by Eric Polizzi · 1 citation
Computer Science · #cs.CE #cs.MS
paper · pdf · doi:10.1103/physrevb.79.115112
7 pages, 3 figures
arxiv created 2009/01/17 · arxiv updated 2009/12/01
A new numerical algorithm for solving the symmetric eigenvalue problem is presented. The technique deviates fundamentally from the traditional Krylov subspace iteration based techniques (Arnoldi and Lanczos algorithms) or other Davidson-Jacobi techniques, and takes its inspiration from the contour integration and density matrix representation in quantum mechanics. It will be shown that this new algorithm - named FEAST - exhibits high efficiency, robustness, accuracy and scalability on parallel architectures. Examples from electronic structure calculations of Carbon nanotubes (CNT) are presented, and numerical performances and capabilities are discussed.