A universal preconditioner for simulating condensed phase materials
A universal preconditioner for simulating condensed phase materials
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DOI：
10.1063/1.4947024
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发表时间：
2016-04-28
影响因子：
4.4
通讯作者：
Csanyi, Gabor
中科院分区：
文献类型：
--
作者：
Packwood, David;Kermode, James;Csanyi, Gabor
我们引入了一种通用稀疏预处理器，可以加速材料原子尺度模拟中常见的几何优化和鞍点搜索任务。我们的预处理器基于邻域结构，并且我们证明了包括金属、绝缘体和分子固体在内的各种材料的计算效率的提高。预处理器的简单结构意味着不仅在使用昂贵的电子结构模型时而且在快速经验势时都可以在实践中实现增益。即使对于数百个原子的相对较小的系统，我们也观察到两倍或更多的加速，并且增益随着系统尺寸的增加而增长。原子模拟环境中提供了开源 Python 实现，为各种原子代码提供了接口。 (C) 2016 年作者。
We introduce a universal sparse preconditioner that accelerates geometry optimisation and saddle point search tasks that are common in the atomic scale simulation of materials. Our preconditioner is based on the neighbourhood structure and we demonstrate the gain in computational efficiency in a wide range of materials that include metals, insulators, and molecular solids. The simple structure of the preconditioner means that the gains can be realised in practice not only when using expensive electronic structure models but also for fast empirical potentials. Even for relatively small systems of a few hundred atoms, we observe speedups of a factor of two or more, and the gain grows with system size. An open source Python implementation within the Atomic Simulation Environment is available, offering interfaces to a wide range of atomistic codes. (C) 2016 Author(s).