کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
4964618 | 1447816 | 2016 | 16 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A partitioned shift-without-invert algorithm to improve parallel eigensolution efficiency in real-space electronic transport
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A partitioned shift-without-invert algorithm to improve parallel eigensolution efficiency in real-space electronic transport A partitioned shift-without-invert algorithm to improve parallel eigensolution efficiency in real-space electronic transport](/preview/png/4964618.png)
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 207, October 2016, Pages 105-113
Journal: Computer Physics Communications - Volume 207, October 2016, Pages 105-113
نویسندگان
Baruch Feldman, Yunkai Zhou,