TYC Highlight Seminar: Dispersion-corrected density-functional theory, molecular crystals and interfaces of layered materials – Erin Johnson, Dalhousie University

TYC Highlight Seminar: Dispersion-corrected density-functional theory, molecular crystals and interfaces of layered materials – Erin Johnson, Dalhousie University Share on X

Registration is free but required.

Abstract:

Inclusion of London dispersion in density-functional calculations is now standard practice in computational chemistry and materials science. In this talk, we review how the dispersion energy can be written as an asymptotic series expansion from perturbation theory, which can be added to the self-consistent density-functional energy. We will then focus 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 can be used in conjunction with hybrid density functionals to provide highly accurate results for main-group thermochemistry, van der Waals complexes, and molecular crystals. Applications to molecular crystal structure prediction (CSP) will be highlighted, including the CSP blind tests, as well as to modeling interfaces of various metals with the layered semiconductor, molybdenum disulfide.

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