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A partitioned shift-without-invert algorithm to improve parallel eigensolution efficiency in real-space electronic transport.
- Source :
-
Computer Physics Communications . Oct2016, Vol. 207, p105-113. 9p. - Publication Year :
- 2016
-
Abstract
- We present an eigenspectrum partitioning scheme without inversion for the recently described real-space electronic transport code, TRANSEC. The primary advantage of TRANSEC is its highly parallel algorithm, which enables studying conductance in large systems. The present scheme adds a new source of parallelization, significantly enhancing TRANSEC’s parallel scalability, especially for systems with many electrons. In principle, partitioning could enable super-linear parallel speedup, as we demonstrate in calculations within TRANSEC. In practical cases, we report better than five-fold improvement in CPU time and similar improvements in wall time, compared to previously-published large calculations. Importantly, the suggested scheme is relatively simple to implement. It can be useful for general large Hermitian or weakly non-Hermitian eigenvalue problems, whenever relatively accurate inversion via direct or iterative linear solvers is impractical. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00104655
- Volume :
- 207
- Database :
- Academic Search Index
- Journal :
- Computer Physics Communications
- Publication Type :
- Periodical
- Accession number :
- 117780037
- Full Text :
- https://doi.org/10.1016/j.cpc.2016.05.015