کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
503127 | 863743 | 2013 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Parallel finite element density functional computations exploiting grid refinement and subspace recycling
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Parallel finite element density functional computations exploiting grid refinement and subspace recycling Parallel finite element density functional computations exploiting grid refinement and subspace recycling](/preview/png/503127.png)
چکیده انگلیسی
In this communication computational methods that facilitate finite element analysis of density functional computations are developed. They are: (i) hh–adaptive grid refinement techniques that reduce the total number of degrees of freedom in the real space grid while improving on the approximate resolution of the wanted solution; and (ii) subspace recycling of the approximate solution in self-consistent cycles with the aim of improving the performance of the generalized eigenproblem solver. These techniques are shown to give a convincing speed-up in the computation process by alleviating the overhead normally associated with computing systems with many degrees-of-freedom.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 184, Issue 1, January 2013, Pages 66–72
Journal: Computer Physics Communications - Volume 184, Issue 1, January 2013, Pages 66–72
نویسندگان
T.D. Young, E. Romero, J.E. Roman,