Block Iterative Eigensolvers for Sequences of Correlated Eigenvalue Problems

Abstract

In Density Functional Theory simulations based on the LAPW method, each self-consistent cycle comprises dozens of large dense generalized eigenproblems. In contrast to real-space methods, eigenpairs solving for problems at distinct cycles have either been believed to be independent or at most very loosely connected. In a recent study [7], it was proposed to… (More)
DOI: 10.1016/j.cpc.2013.06.017

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