Projects
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.
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.
Density functional theory for unusual electronic structures KU Leuven
Electronic structure calculations in molecular systems using the density functional theory for quasiparticles Ghent University
Ab initio Green's function calculations on molecular systems. Optimization of QP-DFT functionals.
Development of coupled quantum mechanical and electromagnetic (QM/EM) modeling techniques for nanoelectronic devices within the time-dependent density functional theory (TDDFT) framework. Ghent University
This project targets the development of novel ab initio modelling techniques that yield a deep insight in the physics and design of nanoelectronic devices. The methods leverage time-dependent density functional theory, allowing for an efficient and accurate description of the quantum mechanical many-particle behavior and the interaction with electromagnetic fields. Flexible discretization schemes will be implemented to tackle multiscale ...
Elucidating the role of 1-dimensional metal-oxide chains in the physical and chemical properties of porous metal-organic frameworks by means of density functional theory calculations Ghent University
Metal-organic frameworks (MOFs) are nanoporous materials consisting of metal clusters linked by organic molecules. The possible variation of these building blocks provides great opportunities for focussed design, demanding detailed insights in the role they play in the MOFs’ overall properties.
Atomic scale modelling provides a powerful tool for the investigation of the role these separate building blocks play. I will investigate this ...
Spectroscopic examination of rare earth ions in solids with a large band gap with the aid of magnetic resonance, optical techniques and Density Functional Theory Ghent University
In this project the structural and optical properties of fluoride crystals and wide band gap semiconductors, doped with paramagnetic rare earth ions, investigated.