This title appears in the Scientific Report : 2014 

An Optimized and Scalable Iterative Eigensolver for Sequences of Dense Eigenvalue Problems
Di Napoli, Edoardo (Corresponding Author)
Berljafa, Mario
Jülich Supercomputing Center; JSC
2014
2014
13th Copper Mountain Conference on Iterative Methods, Copper Mountain (United States), 2014-04-06 - 2014-04-11
Conference Presentation
Computational Science and Mathematical Methods
Sequences of eigenvalue problems consistently appear in a large class of applications based on the iterative solution of a non-linear eigenvalue problem. A typical example is given by the chemistry and materials science ab initio simulations relying on computational methods developed within the framework of Density Functional Theory (DFT). DFT provides the means to solve a high-dimensional quantum mechanical problem by representing it as a non-linear generalized eigenvalue problem which is solved self-consistently through a series of successive outer-iteration cycles. As a consequence each self-consistent simulation is made of several sequences of generalized eigenproblems P : Ax =