کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10349714 | 863697 | 2012 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Iterative diagonalization of symmetric matrices in mixed precision and its application to electronic structure calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 183, Issue 4, April 2012, Pages 980-985
Journal: Computer Physics Communications - Volume 183, Issue 4, April 2012, Pages 980-985
نویسندگان
Eiji Tsuchida, Yoong-Kee Choe,