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Applying elastic deformation can tune a material's physical properties locally and reversibly. Spatially modulated lattice deformation can create a bandgap gradient, favoring photogenerated charge separation and collection in optoelectronic devices. These ...
We provide an overview of what has been accomplished by our team, since 1998, in the area of first-principles molecular dynamics (FPMD) modeling of glassy chalcogenides, a prototypical family of network-forming disordered materials. After a broad introduct ...
Different scenarios at different scales must be studied to help define long term policies to decarbonate our societies. In this work, we analyse the Belgian energy system in 2035 for different carbon emission targets, and accounting for electricity, heat, ...
The Kraftwerk Rhone Oberwald hydropower was selected as a pilot site to analyze the possibility of running hydropower plants along a river in alpine regions during winter months. The KRO Gletsch-Oberwald hydropower facility has been operating since the beg ...
Molybdenum ditelluride (MoTe2) is attracting considerable interest since it is the archetypal type-II Weyl semimetal and a candidate for topological superconductivity. We investigate the superconducting phase diagram of two MoTe2 polymorphs using the ab in ...
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with state-of-the-art GW ...
In Switzerland, Germany and Austria, as in many European countries, the transition of the energy sector towards more sustainability is a long-term transition process, unfolding since decades. It however only reached the regime level in recent years and the ...
The temperature and pressure dependence of structural phase transitions determine the structure-functionality relationships in many technologically important materials. Harmonic Hamiltonians have proven successful in predicting the vibrational properties o ...
Dealing with strong shocks while retaining low numerical dissipation traditionally has been one of the major challenges for high order methods like discontinuous Galerkin (DG). In the literature, shock capturing models have been designed for DG based on va ...
