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The University of Southampton

Dispersion Interactions in Density-Functional Theory and Application to Molecular Crystal-Structure Prediction Seminar

13:00 - 14:00
7 August 2019
Building 34, Room 3001 University of Southampton SO17 1BJ

For more information regarding this seminar, please email Prof. Graeme Day at .

Event details

Erin Johnson is the first holder of the Herzberg-Becke Chair in Theoretical Chemistry. She presents her seminar as part of the Computational Systems Chemistry research group’s seminar series.

The exchange-hole dipole moment (XDM) method is a density-functional model of London dispersion based upon second-order perturbation theory. The XDM dispersion coefficients are non-empirical and depend directly on the electron density and related properties, allowing variation of the atomic dispersion coefficients with changing chemical environment. XDM offers simultaneous high accuracy for a diverse range of chemical systems, such as intermolecular complexes, layered materials, surface adsorption, and molecular crystals. In this talk, recent applications of XDM will be presented, with a focus on the use of low-cost and composite approaches for molecular crystal-structure prediction (CSP). In particular, the application of composite methods to chiral helicenes, which have applications in organic electronics, and to four pharmaceutical compounds: 5-fluorouracil, naproxen, carbamanzapine, and olanzapine, will be illustrated. Finally, the effect of the density-functional delocalisation error on CSP is highlighted for organic acid-base co-crystals.

Speaker information

Professor Erin Johnson, Herzberg-Becke Chair in Theoretical Chemistry, Department of Chemistry, Dalhousie University. Erin’s research interests include development and applications of density-functional theory for study of electronic structure. Current applications include non-covalent interactions, molecular crystals, layered solids, electrides, and organometallic complexes.

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