谁能解释一下密度泛函理论（DFT）的基本假设和原理么？ - 知乎
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为了寻找数值解，前人提出了很多杰出的理论，比如微扰理论（Perturbation Theory）和组态相互作用方法（Configuration Interaction Method）（注：不考虑相对论效应，无限项CI可以得出精确解，不过嘛...）。然而，对于化学所研究的体系来说，很多方法的问题是运算量太大，对于动辄成千上万个原子的模拟 ...
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