کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10350634 | 863878 | 2005 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Faster neighbour list generation using a novel lattice vector representation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
In any many-body simulation where particles are coupled using short-range potentials, a key part of the simulation is to find which particles {j} interact with particle i. The set of such particles is known as the neighbour list of particle i. A novel algorithm is developed here which efficiently returns a neighbour list. A partially occupied reference lattice may be constructed for any simulation, with the position of particles defined as being a short vector separation from a node. A lattice vector which preserves translational symmetry in a periodic supercell under addition and subtraction operations can then be constructed from a single 32-bit integer number. A novel neighbour list algorithm is then developed which uses a single set of lattice vectors to return all nodes, and therefore all particles associated with the nodes, within a fixed radius sphere of particle i. This new algorithm preserves translational symmetry in a periodic supercell, requires a small memory overhead, and is shown to be faster than the well-known Linked-Cell method in all cases considered here.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 170, Issue 1, 15 July 2005, Pages 31-41
Journal: Computer Physics Communications - Volume 170, Issue 1, 15 July 2005, Pages 31-41
نویسندگان
D.R. Mason,