"XDM-corrected density-functional theory for crystal structure prediction"

Who: Alberto Otero de la Roza, Universidad de Oviedo, Spain

Place: Hybrid Seminar, Donostia International Physics Center

Date: Friday, 22 April 2022, 12:00

Non-covalent interactions are ubiquitous in nature. They are essential in the description of the geometry and stability of chemical systems in fields as diverse as supramolecular chemistry, biochemistry, and materials science. Dispersion is an important contribution to non-covalent interaction energies that arises from the correlated movement of electrons on different molecules. The computational modeling of non-covalent interactions and, in particular, dispersion effects, is a field that has experienced enormous progress in the past decade, although a number of important challenges remain. In this talk, I will review computational techniques used for the calculation of non-covalent interactions. In particular, I will talk about the exchange-hole dipole moment (XDM) model approach in the context of density-functional theory. As an application of XDM, I will discuss the topic of molecular crystal structure prediction - the prediction of the experimental crystal structures of a molecular compound from its molecular diagram alone, which is a challenging problem in computational chemistry with relevant technological and industrial applications. For instance, molecular crystal structure prediction is important for predicting drug polymorphism in the pharmaceutical industry, and for the manufacturing of new organic materials with certain electronic properties. XDM is an excellent method for the accurate ranking of crystal structure candidates. The remaining challenges as well as the opportunities in this field are discussed.

Host: Pedro Brana Coto

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