Speaker
Description
Non-covalent interactions (NCI) play a crucial role across many areas of science, and their theoretical description and quantification remain key topics in quantum chemistry. This talk focuses in particular on the treatment of long-range (London) and medium-range dispersion (correlation) effects within the framework of Kohn-Sham density functional theory (DFT). In recent years, it has become evident that these effects are not limited to traditional van der Waals systems but also significantly impact both weak and strong hydrogen bonds, as well as conventional thermochemistry. The presentation will begin with an overview of the current status of DFT in describing NCIs and accounting for dispersion effects. The importance of rigorous benchmarking against accurate, preferably CCSD(T)-level, reference data will be emphasized. General methodological recommendations for applying quantum chemical methods to NCIs will be discussed. Finally, a range of dispersion-corrected DFT results will be presented, including efficient composite, so-called 3c-approaches and our latest developments in the tight-binding framework, specifically the g-xTB method. It enables the accurate and routine treatment of very large systems containing up to a few thousand atoms.
| This abstract is submitted for.... | HBond 2025 conference |
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