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SUMMARY:London Dispersion in Density-Functional Theory and the Exchange-Ho
 le Dipole Moment Model - Professor Erin Johnson\, Dalhousie University
DTSTART:20240207T153000Z
DTEND:20240207T163000Z
UID:TALK209500@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Inclusion of London dispersion in density-functional calculati
 ons is now\nstandard practice in computational chemistry and materials sci
 ence. In this\ntalk\, we review how the dispersion energy can be written a
 s an asymptotic\nseries expansion from perturbation theory\, which can be 
 added to the\nself-consistent energy. We will then focus on the exchange-h
 ole dipole\nmoment (XDM) model\, in which the dispersion coefficients are 
 non-empirical and\ndepend directly on the electron density and related pro
 perties. XDM offers\nsimultaneous high accuracy for a diverse range of che
 mical systems\, including\nmolecular crystals\, layered materials\, and me
 tal surfaces\, without modification\nor reparameterization. A series of ex
 amples using XDM will be presented to\nclarify the difference between elec
 tronic and atomic many-body effects on the\ndispersion energy and to illus
 trate their relative importance. Applications\nto the chemistry of molecul
 ar crystals will be highlighted.
LOCATION:Pfizer Lecture Theatre\, Yusuf Hamied Department of Chemistry
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