News

Lecture by Prof. Chris G. Van de Walle

On September 26 2016 Prof. Chris G. Van de Walle (Materials Department, University of California, CA, USA) will give a lecture entitled 'Hydrogen interactions with materials: from semiconductors to hydrogen storage'.

When: September 26 2016 at 11h00
Location: Leszaal Magnel II, Technologiepark 904, Zwijnaarde.

Seminar Prof. Aliezer Martinez

On August 23 2016 Aliezer Martinez (University of Havana, Cuba) will give a seminar at the Center for Molecular Modeling entitled 'Molecular adsorption and isomerization on nanostructured surfaces'.

Lecture Dr. Céline Chizallet

On September 15 2016 at 10 AM Dr. Céline Chizallet (IFP Energies nouvelles, France) will give a lecture entitled 'Density functional theory simulations of complex catalytic materials in reactive environments: beyond the ideal surface at low coverage, towards predictive kinetic models' at the Center for Molecular Modeling in the framework of IAP VII. Location: Technologiepark 903, Auditorium Industrieel Beheer.

Lecture Dr. Eduardo Coutiño

On June 17 2016 at 10 AM Dr. Eduardo Coutiño (KULeuven) will give a lecture entitled 'Synthesis and characterization of highly luminescent silver clusters stabilized in microporous materials' at the Center for Molecular Modeling in the framework of IAP VII. Location: Technologiepark 903, Auditorium Industrieel Beheer.

Publication in Science demonstrates reproducibility of density-functional theory results

Coordinated by the Center of Molecular Modeling, a large grassroots collaboration involving over 30 universities and institutes was able to prove the equivalence of density-functional theory (DFT) results independent of the used software package. The result is published in Science this Friday (see http://dx.doi.org/10.1126/science.aad3000).

DFT is a quantum mechanical theory that allows to model the behaviour of materials at the atomic scale. Because of its high accuracy at an acceptable computational cost, it is very popular in the scientific community to model molecular and crystalline materials. However, this popularity has given rise to a plethora of independent implementations of the governing DFT equations. Each implementation tackles the problem differently, by making different assumptions to keep the computer calculations feasible. Reproducibility of DFT results is therefore not guaranteed. Together with collaborators from across the globe, CMM researchers investigated the agreement between 40 DFT codes or methods for a test set of crystals. They compared the volume dependence of the energy for each of the elemental crystals. In this way, they show that recent DFT codes or methods are able to obtain equivalent results, while older approaches do not. As a quality criterion, the researchers define a so-called Δ gauge, which allows future work and newly developed methodologies to be compared to the now established benchmark (see http://molmod.ugent.be/DeltaCodesDFT).

New publication in Chemical Society Review: "Advances in theory and their application within the field of zeolite chemistry"

The Center for Molecular Modeling collaborated with the University College of London on a special-issue Chemical Society Review entitled "Advances in theory and their application within the field of zeolite chemistry". The review describes the theoretical methods used for various challenges in zeolite science. Topics include zeolite synthesis, structural modeling, spectroscopy and several applications.

Pages

Subscribe to News