A Novel Scheme for Accurate Md Simulations of Large Systems
A Novel Scheme for Accurate Md Simulations of Large Systems
复制标题
大型系统精确MD模拟的新方案
DOI：
10.1557/proc-491-473
复制
发表时间：
1997
期刊：
影响因子：
--
通讯作者：
R. Car
中科院分区：
文献类型：
--
作者：
A. Vita;R. Car
我们提出了一个简单的和信息有效的方法，以电子结构为基础的大型材料科学系统的模拟。该算法是基于一个灵活的嵌入方案，其中的模型潜在的参数在运行时拟合到一些精确的信息相关的局部部分的系统。这些信息是通过电子结构“黑匣子”子程序在小的子系统上单独计算的，例如基于紧束缚和/或从头算模型。该方案允许仅在需要时和需要时执行电子结构精度，并且在可以系统地控制的期望精度内最小化计算的信息。此外，它本质上是线性缩放的，非常适合现代并行平台，包括那些基于非均匀处理的平台。该方法被证明是通过执行计算的紧束缚的精度在固态系统中的万原子尺寸尺度。
We present a simple and informationally efficient approach to electronic-structure-based simulations of large material science systems. The algorithm is based on a flexible embedding scheme, in which the parameters of a model potential are fitted at run time to some precise information relevant to localised portions of the system. Such information is computed separately on small subsystems by electronic-structure “black box” subprograms, e.g. based on tight-binding and/or ab initio models. The scheme allows to enforce electronic structure precision only when and where needed, and to minimise the computed information within a desired accuracy, which can be systematically controlled. Moreover, it is inherently linear scaling, and highly suitable for modern parallel platforms, including those based on non-uniform processing. The method is demonstrated by performing computations of tight-binding accuracy on solid state systems in the ten thousand atoms size scale.