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原子间作用势模型
释义
原子间作用势模型
Encyclopedia
工学
第一性原理计算
释
interatomic potential model
原子间作用势模型
凝聚态物理中的许多重要基本问题,如体材料内部的原子结构,缺陷的构成和能量以及相变的计算机模拟大都归结为一个问题:给定N个原子及其坐标(R1,R2,R3,……,Rn),求体系的总能量Etot(R1,R2,R3,……,Rn)。原则上,量子力学中以密度泛函理论为基础的一些计算方法虽然已经获得了很大的成功,但用第一原理的方法对一些缺陷(如空位、位错、表面等)的模拟研究对目前的计算机来说极其困难。
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