کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
519812 867683 2009 13 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Efficient O(N)O(N) integration for all-electron electronic structure calculation using numeric basis functions
موضوعات مرتبط
مهندسی و علوم پایه مهندسی کامپیوتر نرم افزارهای علوم کامپیوتر
پیش نمایش صفحه اول مقاله
Efficient O(N)O(N) integration for all-electron electronic structure calculation using numeric basis functions
چکیده انگلیسی

We consider the problem of developing O(N)O(N) scaling grid-based operations needed in many central operations when performing electronic structure calculations with numeric atom-centered orbitals as basis functions. We outline the overall formulation of localized algorithms, and specifically the creation of localized grid batches. The choice of the grid partitioning scheme plays an important role in the performance and memory consumption of the grid-based operations. Three different top-down partitioning methods are investigated, and compared with formally more rigorous yet much more expensive bottom-up algorithms. We show that a conceptually simple top-down grid partitioning scheme achieves essentially the same efficiency as the more rigorous bottom-up approaches.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Computational Physics - Volume 228, Issue 22, 1 December 2009, Pages 8367–8379
نویسندگان
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