Adaptive QM/MM coupling for crystalline defects

Chen, HJ; Liao, MJ; Wang, H; Wang, YS; Zhang, L

Liao, MJ (reprint author), Shanghai Jiao Tong Univ, Sch Math Sci, Inst Nat Sci, Shanghai, Peoples R China.; Liao, MJ (reprint author), Shanghai Jiao Tong Univ, Minist Educ Key Lab Sci & Engn Comp MOE LSC, Shanghai, Peoples R China.; Wang, H (reprint autho

COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 2019; 354 (): 351

Abstract

QM (quantum mechanics) and MM (molecular mechanics) coupling methods are widely used in simulations of crystalline defects. In this paper, we construc......

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