This title appears in the Scientific Report :
2014
An Optimized and Scalable Iterative Eigensolver for Sequences of Dense Eigenvalue Problems
An Optimized and Scalable Iterative Eigensolver for Sequences of Dense Eigenvalue Problems
Sequences of eigenvalue problems consistently appear in a large class of applications based on the iterative solution of a nonlinear eigenvalue problem. A typical example is given by the chemistry and materials science ab initio simulations relying on computational methods developed within the fram...
Personal Name(s):  Di Napoli, Edoardo (Corresponding Author) 

Berljafa, Mario  
Contributing Institute: 
Jülich Supercomputing Center; JSC 
Published in:  2014 
Imprint: 
2014

Conference:  13th Copper Mountain Conference on Iterative Methods, Copper Mountain (United States), 20140406  20140411 
Document Type: 
Conference Presentation 
Research Program: 
Computational Science and Mathematical Methods 
Publikationsportal JuSER 
Sequences of eigenvalue problems consistently appear in a large class of applications based on the iterative solution of a nonlinear 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 highdimensional quantum mechanical problem by representing it as a nonlinear generalized eigenvalue problem which is solved selfconsistently through a series of successive outeriteration cycles. As a consequence each selfconsistent simulation is made of several sequences of generalized eigenproblems P : Ax = 