London Dispersion in Density Functional Theory and the Exchange-Hole Dipole Moment Model

Explore a 47-minute Lennard-Jones Centre seminar by Prof. Erin R. Johnson from Dalhousie University discussing the integration of London dispersion in density-functional calculations. Learn how dispersion energy can be expressed as an asymptotic series expansion from perturbation theory and added to self-consistent energy calculations. Discover the exchange-hole dipole moment (XDM) model, which generates non-empirical dispersion coefficients directly from electron density properties, providing high accuracy across diverse chemical systems including molecular crystals, layered materials, and metal surfaces without requiring reparameterization. Examine examples that clarify the distinction between electronic and atomic many-body effects on dispersion energy and their relative importance, with special attention to applications in molecular crystal chemistry. This seminar was recorded on February 7, 2024, and is presented by Cambridge Materials.