London Dispersion in Density Functional Theory and the Exchange-Hole Dipole Moment Model скачать в хорошем качестве

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

Lennard-Jones Centre discussion group seminar by Prof. Erin R. Johnson from Dalhousie University in Canada. Inclusion of London dispersion in density-functional calculations is now standard practice in computational chemistry and materials science. This talk reviews how the dispersion energy can be written as an asymptotic series expansion from perturbation theory, which can be added to the self-consistent energy. It then focuses on the exchange-hole dipole moment (XDM) model, in which the dispersion coefficients are non-empirical and depend directly on the electron density and related properties. XDM offers simultaneous high accuracy for a diverse range of chemical systems, including molecular crystals, layered materials, and metal surfaces, without modification or reparameterization. A series of examples using XDM is presented to clarify the difference between electronic and atomic many-body effects on the dispersion energy and to illustrate their relative importance. Applications to the chemistry of molecular crystals are also highlighted. The seminar was held on 7th February 2024. 🖥️ Check out our websites: https://linktr.ee/cumaterials