Physics – Computational Physics
Scientific paper
2011-08-23
Physics
Computational Physics
10 pages, 7 figures
Scientific paper
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. Further improvement can be made by using problem-specific preconditioners which take into account nondiagonal elements.
Choe Yoong-Kee
Tsuchida Eiji
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