QM/MM Multiscale Methods for Crystalline Defects

来源 :第八届工业与应用数学国际大会 | 被引量 : 0次 | 上传用户：hopemaoelgin

【摘要】

：

　　QM/MM methods are a prototypical class of multiscale simulation schemes.They embed a quantum mechanical simulation of a "region of interest" in a bulk regio

【作者】

：

Ortner Christoph

【机构】

：

Univ.of Warwick

【出处】

：

第八届工业与应用数学国际大会

【发表日期】

：

2015年期

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　　QM/MM methods are a prototypical class of multiscale simulation schemes.They embed a quantum mechanical simulation of a "region of interest" in a bulk region that is modelled by a classical interatomic potential model.

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QM/MM Multiscale Methods for Crystalline Defects

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