London dispersion is a weak, attractive, intermolecular force that occurs in most quantum systems due to instantaneous dipole moments. While individual dispersion contributions are small, they are the dominating force between non-polar species and determine many properties of interest. Standard methods in density-functional theory (DFT) do not account for dispersion contributions, so a correction such as the exchange-hole dipole moment (XDM) or many-body dispersion (MBD) models must be added. Recent literature has discussed the importance of many-body effects on dispersion, and attention has turned to which methods accurately capture them. By studying systems of interacting quantum harmonic oscillators from first principles, we have shown that these many-body effects are captured by the XDM model. Results will be presented and compared to the MBD model, which is also known to capture these effects. Connections will also be made to DFT calculations on atomic and molecular systems.

Capturing many-body dispersion with exchange-hole dipoles

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