Adaptive QM/MM coupling for crystalline defects

被引：10
|
作者：
Chen, Huajie [1 ]
Liao, Mingjie [2 ,3 ]
Wang, Hao [4 ]
Wang, Yangshuai [2 ,3 ]
Zhang, Lei [2 ,3 ]
机构：
[1] Beijing Normal Univ, Sch Math Sci, Beijing, Peoples R China
[2] Shanghai Jiao Tong Univ, Sch Math Sci, Inst Nat Sci, Shanghai, Peoples R China
[3] Shanghai Jiao Tong Univ, Minist Educ Key Lab Sci & Engn Comp MOE LSC, Shanghai, Peoples R China
[4] Sichuan Univ, Sch Math, Chengdu, Sichuan, Peoples R China
来源：
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING | 2019年 / 354卷
关键词：
QM/MM coupling; A posteriori error estimate; Adaptive algorithm; Crystal defects; QUASI-CONTINUUM APPROXIMATION; ERROR ESTIMATION; QUANTUM; SIMULATION; MECHANICS;
D O I：
10.1016/j.cma.2019.04.020
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
QM (quantum mechanics) and MM (molecular mechanics) coupling methods are widely used in simulations of crystalline defects. In this paper, we construct a residual based a posteriori error indicator for QM/MM coupling approximations. We show that this error indicator is reliable and can be computed efficiently by certain sampling techniques. Based on the error indicator and Dorfler marking strategy, we design an adaptive QM/MM algorithm for crystalline defects and demonstrate the efficiency of this algorithm with some numerical experiments. (C) 2019 Elsevier B.V. All rights reserved.
引用
收藏
页码：351 / 368
页数：18
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