Projects
Study of the role of molecular environments on conceptual density functional theory descriptors using an efficient expansion of the 'frozen density' embedding method Vrije Universiteit Brussel
Computational and Conceptual Density Functional Theory for Electronic Resonances. KU Leuven
Temporary anions are metastable states embedded in the detachment continuum that are formed upon electron attachment to molecules whose electron affinity is negative. These are electronic resonances that cannot be described using standard electronic structure methods. This project comprises computational and conceptual developments for these challenging systems. To this end, the electronic structure of temporary anions will be studied by both ...
Solving fundamental problems faced by approximate Density Functional Theoretical methods using techniques from many-body theory. Ghent University
Density Functional Approximations continue to face challenges when it comes to describing non-covalent interactions, strong static correlation and electron delocalization. Density functionals of the occupied and virtual orbitals have the flexibility to address these problems. This research project focuses on developing density functional approximations based on many-body theory to solve these problems.
Quantum Chemistry: fundamental and applied aspects of Density Functional Theory Hasselt University
Quantum Chemistry: fundamental and applied aspects of Density Functional Theory Vrije Universiteit Brussel
Forces between several Flemish groups and a few leading groups outside Belgium were joined at this occasion to strengthen the position of the Flemish Quantum Chemistry groups in an ...
Towards molecular control of electrophilic aromatic substitution reactions in homogeneous and heterogeneous environments through a combined ab initio molecular dynamics and conceptual density functional theory approach. Ghent University
The electrophilic aromatic substitution (SEAr) is a cornerstone reaction discovered by Friedel and
Crafts in the 19th century. Despite its industrial importance for ethylbenzene production, the
reaction mechanism is still debated. The proposed mechanistic pathway, relying on the formation of
arenium ion intermediates, was recently challenged on experimental and theoretical grounds. The
formation of the commonly assumed ...
Bridging the gap between density functional theory and quantum tensor networks to accurately model strongly correlated nanostructured materials Ghent University
One of the biggest challenges in computational materials science is the accurate property prediction of nanomaterials exhibiting strong electron correlations, where the behavior is dominated by strong interactions. By merging quantum tensor network concepts with commonly used density functional theory (DFT) methods, we will develop a new tensor/DFT framework, which will be applied on a series of technological relevant nanomaterials.