计算材料学简介资料.pptVIP

一、多体情况下的Shr?dinger方程 物理模型： 材料中电子和原子核均在运动中 粒子间存在着相互作用 二、多体物理模型的三个基本近似 ⒈ 非相对论近似： 外层电子的运动速度较低， 可以忽略相对论效应，? i = ? 0 变分原理 三、化学键与 LCAO – MO 近似 颁奖公告称：The development did not really started until the beginning of the 1960s, when two events became decisive: Walter Kohn’s Contributions Walter Kohn’s theoretical work has formed the basis for simp-lifying the mathematics in descriptions of the bonding of atoms, the density-functional theory (DFT). The simplicity of the method makes it possible to study very large molecules. John Pople’s Contributions John Pople has developed