The atomic-scale finite element method
The atomic-scale finite element method
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DOI：
10.1016/j.cma.2003.12.037
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发表时间：
2004-01-01
影响因子：
7.2
通讯作者：
Hwang, KC
中科院分区：
文献类型：
--
作者：
Liu, B;Huang, Y;Hwang, KC
多尺度模拟对纳米技术的发展以及材料和系统的多尺度研究具有重要意义。为了在统一的理论框架内发展一种高效、准确的多尺度计算方法，我们提出了一种N阶原子尺度有限元方法。它和分子力学模拟一样精确，但比广泛使用的阶数N-2共轭梯度法快得多。将AFEM和连续介质有限元相结合，提供了一种适用于大规模静力问题的无缝多尺度计算方法。(C)2004爱思唯尔B.V.保留所有权利。
The multiscale simulation is important to the development of nanotechnology and to the study of materials and systems across multiple length scales. In order to develop an efficient and accurate multiscale computation method within a unified theoretical framework, we propose an order-N atomic-scale finite element method (AFEM). It is as accurate as molecular mechanics simulations, but is much faster than the widely used order-N-2 conjugate gradient method. The combination of AFEM and continuum finite element method provides a seamless multiscale computation method suitable for large scale static problems. (C) 2004 Elsevier B.V. All rights reserved.