Skip to main content

Boosting the performance of Quantum Chemistry for nanocatalysts, biomolecules and graphene layers by solving the fundamental drawback of van der Waals interactions in Density Functional Theory

Article Category

Article available in the folowing languages:

Weak forces in large macromolecules

EU-funded scientists have extended one of the most important quantum chemical methods in use today to overcome a serious limitation. The open source software will be applicable to large systems such as peptides for novel insights.

Industrial Technologies

One of the most powerful quantum chemical methods available to scientists is density functional theory (DFT). Its elegant simplicity is combined with a direct tie to the experimentally observable quantity, electron density. Together, this makes it possible to solve problems faster and to address challenges inaccessible with other methods. Scientists working on the project BOOSTQUANTUMCHEM addressed its single most important drawback. Until now, DFT was unable to adequately describe van der Waals forces or interactions, relatively weak net inter- and intramolecular forces that play a fundamental role in the chemical character of compounds. These result from quantum dynamical correlations in fluctuating polarisations of nearby particles. DFT is currently the only method that can be applied to systems of extensive size such as peptides, nanotubes and graphene layers. However, it did not accurately account for the van der Waals interactions, in particular London dispersion that is often a determining factor of the stability of such systems. Scientists developed a novel method (BH-DFT-D) through addition of an energy correction derived from non-local information via intermolecular perturbation theory. The method's strength comes from its strongly non-empirical nature, using quantities calculated from first principles of quantum mechanics. In its final form, the BH-DFT-D method combines commercial quantum chemical software with the open source software developed by project scientists. It is widely applicable to problems in catalysis, physical, medicinal, polymer and biochemistry, and materials science. BOOSTQUANTUMCHEM outcomes will make a major contribution to the efficient investigation and reliable description of the characteristics and behaviours of large macromolecules.


Large macromolecules, quantum chemical methods, peptides, density functional theory, van der Waals forces, nanotubes, graphene layers, London dispersion, intermolecular perturbation theory, chemical software, materials science

Discover other articles in the same domain of application

Scientific advances
Industrial Technologies

24 January 2023