This title appears in the Scientific Report : 2013 

A Parallel and Scalable Iterative Solver for Sequences of Dense Eigenproblems Arising in FLAPW
Di Napoli, Edoardo (Corresponding author)
Berljafa, Mario
Jülich Supercomputing Center; JSC
2013
2013
10th International Conference on Parallel Processing and Applied Mathematics, Warsaw (Poland), 2013-09-08 - 2013-09-11
Conference Presentation
Computational Science and Mathematical Methods
In one of the most important methods in Density Functional Theory – the Full-Potential Linearized Augmented Plane Wave (FLAPW) method – dense generalized eigenproblems are organized in long sequences. Moreover each eigenproblem is strongly correlated to the next one in the sequence. We propose a novel approach which exploits such correlation through the use of an eigensolver based on subspace iteration and accelerated with Chebyshev polynomials. The resulting solver, parallelized using the Elemental library framework, achieves excellent scalability and is competitive with current dense parallel eigensolvers.