Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 183, Issue 4, Pages 980-985Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2012.01.002
Keywords
Diagonalization; Eigenvalues; Electronic structure calculations; Mixed precision; Conjugate gradient method
Funding
- Ministry of Education, Culture, Sports, Science and Technology [22104001]
- Ministry of Economy, Trade, and Industry, Japan
- Grants-in-Aid for Scientific Research [22104001] Funding Source: KAKEN
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Diagonalization of a large matrix is the computational bottleneck in many applications such as electronic structure calculations. We show that a speedup of over 30% can be achieved by exploiting 32-bit floating point operations, while keeping 64-bit accuracy. Moreover, most of the computationally expensive operations are performed by level-3 BLAS/LAPACK routines in our implementation, thus leading to optimal performance on most platforms. We also discuss the effectiveness of problem-specific preconditioners which take into account nondiagonal elements. (C) 2012 Elsevier B.V. All rights reserved.
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