非共价相互作用的DFT方法--基于极化和Pauli封闭
A DFT Approach to Non-Covalent Interactions via Monomer Polarization and Pauli Blockade
摘要：
我们提出了一个“DFT+色散”的处理，避免了重复计算的色散项推导的色散自由密度泛函理论（DFT）的相互作用能，并结合它与DFT为基础的色散。的形式主义涉及自洽的DFT单体的极化通过泡利封锁技术的不相容原理的限制。任何交换相关势都可以在单体内使用，但只有交换在它们之间起作用。对稀有气体二聚体、离子-稀有气体相互作用和氢键的应用表明，相互作用能与基准值一致。
英文摘要：
We propose a "DFT+dispersion" treatment which avoids double counting of dispersion terms by deriving the dispersion-free density functional theory (DFT) interaction energy and combining it with DFT-based dispersion. The formalism involves self-consistent polarization of DFT monomers restrained by the exclusion principle via the Pauli blockade technique. Any exchange-correlation potential can be used within monomers, but only the exchange operates between them. The applications to rare-gas dimers, ion-rare gas interactions and hydrogen bonds demonstrate that the interaction energies agree with benchmark values.
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