Sharp Uniform Convergence Rate of the Supercell Approximation of a Crystalline Defect
Sharp Uniform Convergence Rate of the Supercell Approximation of a Crystalline Defect
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DOI：
10.1137/18m122830x
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发表时间：
2018-11
期刊：
影响因子：
--
通讯作者：
J. Braun;C. Ortner
中科院分区：
文献类型：
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作者：
J. Braun;C. Ortner
我们在原子描述中考虑嵌入均匀晶体固体中的孤立点缺陷的几何弛豫。我们证明了周期性超晶胞近似相对于离散应变的均匀收敛的急剧收敛率。
We consider the geometry relaxation of an isolated point defect embedded in a homogeneous crystalline solid, within an atomistic description. We prove a sharp convergence rate for a periodic supercell approximation with respect to uniform convergence of the discrete strains.