XDM-corrected density-functional theory for crystal structure prediction
DIPC Seminars
- Speaker
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Alberto Otero de la Roza, Universidad de Oviedo, Spain
- When
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2022/04/22
14:00 - Place
- Hybrid Seminar, Donostia International Physics Center
- Add to calendar
-
iCal
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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