Geometry equilibration of crystalline defects in quantum and atomistic descriptions
Geometry equilibration of crystalline defects in quantum and atomistic descriptions
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DOI：
10.1142/s0218202519500131
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发表时间：
2019-03-01
影响因子：
3.5
通讯作者：
Ortner, Christoph
中科院分区：
文献类型：
--
作者：
Chen, Huajie;Nazar, Faizan Q.;Ortner, Christoph
我们开发了一个严格的框架来模拟晶体缺陷的几何平衡。我们制定的晶体缺陷的平衡作为一个离散的能量空间上的变分问题，并建立定性尖锐的远场衰减估计的平衡配置。这项工作扩展了[V. Ehrlacher，C. Ortner和A.谢国忠，晶体缺陷原子模拟之边界条件分析，国立成功大学。机械肛门222（2016）1217-1268]通过承认无限程相互作用，其特别地包括一些基于量子化学的原子间相互作用。
We develop a rigorous framework for modeling the geometry equilibration of crystalline defects. We formulate the equilibration of crystal defects as a variational problem on a discrete energy space and establish qualitatively sharp far-field decay estimates for the equilibrium configuration. This work extends [V. Ehrlacher, C. Ortner and A. Shapeev, Analysis of boundary conditions for crystal defect atomistic simulations, Arch. Ration. Mech. Anal. 222 (2016) 1217-1268] by admitting infinite-range interaction which in particular includes some quantum chemistry based interatomic interactions.