کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
519812 | 867683 | 2009 | 13 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Efficient O(N)O(N) integration for all-electron electronic structure calculation using numeric basis functions Efficient O(N)O(N) integration for all-electron electronic structure calculation using numeric basis functions](/preview/png/519812.png)
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.
Journal: Journal of Computational Physics - Volume 228, Issue 22, 1 December 2009, Pages 8367–8379