A perspective on the link between the exchange(-correlation) hole and dispersion forces
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In a recent series of papers, Becke and Johnson have proposed an elegant model for London dispersion (van der Waals’) forces in terms of the exchange hole. A perspective on this work is presented here, showing how the exchange-correlation hole is naturally related to “conventional” perturbative approaches to dispersion. The key to establishing this link is the fluctuation-dissipation theorem, which allows the exchange-correlation hole to be related to the frequency-dependent linear response.
KeywordsDispersion Model Exchange Hole System Average Dispersion Interaction Dispersion Force
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