Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
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DOI：
10.1016/j.cpc.2008.12.023
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发表时间：
2009-07-01
影响因子：
6.3
通讯作者：
Payne, M. C.
中科院分区：
文献类型：
--
作者：
Hine, N. D. M.;Haynes, P. D.;Payne, M. C.
ONETEP是一个用于密度泛函理论中总能量计算的从头计算电子结构软件包。它结合了“线性缩放”，在总的计算工作规模仅与系统大小呈线性关系，与“平面波”的准确性，在总能量的收敛是系统地改进的方式典型的传统的平面波赝势方法。我们目前的最新进展，提高性能，从而有效的可行的范围和规模，计算与ONETEP的并行计算机，包括大型集群的商品服务器。我们最近的改进使数万个原子的计算变得可行，甚至在不到100个核心上。Lip证明了原子数和核数的有效缩放到64个核上的32，768个原子。(C)2008 Elsevier B.V.保留所有权利。
ONETEP is an ab initio electronic structure package for total energy calculations within density-functional theory. It combines 'linear scaling', in that the total computational effort scales only linearly with system size, with 'plane-wave' accuracy, in that the convergence of the total energy is systematically improvable in the manner typical of conventional plane-wave pseudopotential methods. We present recent progress on improving the performance, and thus in effect the feasible scope and scale, of calculations with ONETEP on parallel computers comprising large clusters of commodity servers. Our recent improvements make calculations of tens of thousands of atoms feasible, even on fewer than 100 cores. Efficient scaling with number of atoms and number of cores is demonstrated Lip to 32,768 atoms on 64 cores. (C) 2008 Elsevier B.V. All rights reserved.