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عنوان فارسی مقاله:
اجرای GPU روش قطعه سه بعدی مقیاس پذیری خطی برای محاسبات ساختار الکترونی در مقیاس بزرگ
عنوان انگلیسی مقاله:
GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations
سال انتشار : 2016
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مقدمه انگلیسی مقاله:
1. Introduction
To calculate the physical properties of many real materials,large systems containing thousands or tens of thousands of atomsare often necessary. For example, a 5 nm quantum dot cancontain 5 thousand atoms. To describe the fluctuation of thedipole moment in (CH3NH3) PbI3, a 20,000 atom system have beenused [1]. An even larger system might be necessary to study themechanical properties and the electronic structure consequence ofdislocations. Although density functional theory (DFT) calculationsare necessary for many of such problems, conventional DFTcalculations cannot be used due to their O(N3) scaling of thesystem size N [2]. To solve this problem, various types of linearscaling methods have been developed. One particular approachof the linear scaling method is based on the divide-and-conquerstrategy. In this approach, a global system is divided into manysmall (fragment) systems, and each fragment is solved quantummechanically. After all the small fragment systems have beensolved, their results are combined together to yield the resultof the global system. Iteration loops can be used to ensure selfconsistencybetween the global charge density and the fragment potentials. A major advantage of this divide-and-conquer approachis the possibility to use different computer process groups to solvedifferent fragments. Since no communication is needed betweendifferent process groups for the computationally most expensivestep (the quantum mechanical fragment calculation), the weakscaling of this algorithm can be extremely good. Thus, a dual linearscaling, one to the system size, one to the number of computerprocesses can be achieved.Linear scaling three dimensional fragment (LS3DF) code isa Gordon Bell winning code based on a divide-and-conquermethod [3]. It can be scaled efficiently to hundreds of thousandsof processes. It has been used to calculate many nanostructureproblems, including the dipole moment of nanorod [4]; thelocalized state in random alloy; the effects of MoSe2/MoS2 Moire’spattern [5]; the ferroelectric vortex structure [6]; the electronicstructure of disordered (CH3NH3) PbI3 [1]. Nevertheless, basedon CPU, even though tens of thousands of processes (e.g., 60,000processes) have been used, such calculations can often take severalhours. This makes such calculations computationally expensive.
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کلمات کلیدی:
PDF]GPU implementation of the linear scaling three dimensional fragment ...iranarze.ir/wp-content/uploads/2016/12/E994.pdfJul 9, 2016 - GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations. Weile Jiaa,b, Jue ...GPU implementation of the linear scaling three dimensional ... - INFONAhttps://www.infona.pl/.../bwmeta1.element.elsevier-594c6841-4ebf-39a3-a00e-dff13c...by W Jia - 2017 - Related articlesLS3DF, namely linear scaling three-dimensional fragment method, is an efficient linear scaling ab initio total energy electronic structure calculation code based ...GPU implementation of the linear scaling three dimensional fragment ...https://www.bibsonomy.org/bibtex/fe1401f47803004ca10747793868be3e@article{journals/cphysics/JiaWCW17, added-at = {2016-12-09T00:00:00.000+0100}, author = {Jia, Weile and Wang, Jue and Chi, Xuebin and Wang, ...GPU implementation of the linear scaling three dimensional fragment ...https://www.semanticscholar.org/.../GPU-implementation-of-the-linear-scaling-three...Semantic Scholar extracted view of "GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure ...Electronic Structure Calculations on Graphics Processing Units: From ...https://books.google.com/books?isbn=1118661788Ross C. Walker, Andreas W. Goetz - 2016 - ScienceHere we illustrate the practical application of the GPU algorithms discussed previously in real-world calculations. ... scaling of our GPU implementation with increasing system size, we consider two types of systems: First, linear alkene chains ... provide a dense three-dimensional test system, which is more representative of ...GPU Solutions to Multi-scale Problems in Science and Engineeringhttps://books.google.com/books?isbn=3642164056David A. Yuen, Long Wang, Xuebin Chi - 2013 - ComputersWith periodic boundary condition imposed on all three directions, Eq. 18.7 can be reduced to a set of ... for each pair of ( κx ,κy ) , where the linear equations are of size Nz (number of grid points along z direction. ... The three-dimensional computational domain is set as a cubic box with each side as 2π. ... Implementation. of.
