由密度泛函理论中的分子密度推导超分子相互作用能
Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theory
摘要：
从单体密度出发，严格推导了二聚体的密度泛函理论相互作用能。为此，超分子能量双功能的制定方面的相互正交组的轨道的组成单体。通过Pauli阻塞方法，在Kohn-Sham方程的解中保持正交条件。该方法的数值实现提供了相互作用能同意从标准的超分子计算中得到的误差小于0.1%的三个示例泛函：Slater狄拉克，PBE 0和B3 LYP，和两个模型范德华二聚体：Ne 2和（C2 H4）2，和两个模型氢键复合物：（HF）2和（NH3）2。
英文摘要：
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the constituent monomers. The orthogonality condition is preserved in the solution of the Kohn-Sham equations through the Pauli blockade method. Numerical implementation of the method provides interaction energies which agree with those obtained from standard supermolecular calculations within less than 0.1% error for three example functionals: Slater-Dirac, PBE0 and B3LYP, and for two model van der Waals dimers: Ne2 and (C2H4)2, and two model H-bond complexes: (HF)2 and (NH3)2.
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