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 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 fram...
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Personal Name(s): | Di Napoli, Edoardo (Corresponding Author) |
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Berljafa, Mario | |
Contributing Institute: |
Jülich Supercomputing Center; JSC |
Published in: | 2014 |
Imprint: |
2014
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Conference: | 13th Copper Mountain Conference on Iterative Methods, Copper Mountain (United States), 2014-04-06 - 2014-04-11 |
Document Type: |
Conference Presentation |
Research Program: |
Simulation and Data Laboratory Quantum Materials (SDLQM) 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 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 = |