کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10349494 | 863621 | 2013 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A small box Fast Fourier Transformation method for fast Poisson solutions in large systems
ترجمه فارسی عنوان
یک جعبه کوچکی روش سریع تبدیل فوریه برای راه حل های پواسون سریع در سیستم های بزرگ
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
چکیده انگلیسی
We present a new divide-and-conquer algorithm to efficiently evaluate the Coulomb interaction in a large system, which is an essential part of self-consistent first-principle calculations. The total Coulomb potential Ï(r)=1/|r| is divided into a short range part ÏS(r) and a smooth long range part ÏL(r). The system is divided into many cuboids, with a small box defined for each cuboid plus a buffer region. For the short range part, the interaction convolution integral is calculated directly using a Fast Fourier Transformation (FFT) in the small box. For the smooth long range part, the convolution integral is evaluated by a global FFT but on a coarse grid. The conversion between the dense grid and coarse grid values is done using small box FFTs with proper mask functions. Using this small box FFT method, the total Coulomb potentials of test quantum dot systems on 4803 grid and 24003 grid are calculated. For the 24003 grid case, the calculation is carried out by tens of thousands of processors with a computational speed up close to 10 times when compared with direct global FFT calculations using the FFTW package with the maximumly allowed number of processors. The maximum relative error is 4Ã10â5 while the absolute error is less than 0.1 meV.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 184, Issue 12, December 2013, Pages 2693-2702
Journal: Computer Physics Communications - Volume 184, Issue 12, December 2013, Pages 2693-2702
نویسندگان
Xiang-Wei Jiang, Shu-Shen Li, Lin-Wang Wang,