The GW-Bethe-Salpeter Equation (BSE) (GW-BSE for short) is a state-of-the-art approach to calculate low-lying vertical excited states of molecular systems. Compared to Time-Dependent Density Functional Theory (TDDFT), it offers major improvements in the description of charge-transfer...
Following the spring series of AMS2022 webinars (see also the AMS2022 webinar playlist), we are organizing a new series of webinars this fall. We will again have experts on a range of different topics presenting...
Researchers from the University of Amsterdam investigated the effects of twisting an electron donor-acceptor molecule. The conformational dependence of the matrix element for spin–orbit coupling (SOCME) and of the electronic coupling for charge separation are...
Note: new webinars can be found at the fall 2022 webinar page Following the release of AMS2022, we are organizing a new series of webinars. We thereby aim to combine scientific presentations and lectures from...
The BCL method is a theoretical framework to understand and predict dyes and their efficiency in solar cells. The method is comprehensively presented in a recent paper. It is based on a system of equations...
Solution synthesis is one of the most commonly employed method to prepare metal-halide perovskites for optoelectronic applications. A controlled perovskite growth from solution is crucial to obtain high quality materials and requires a deep understanding...
Silver and gold nanoclusters (NCs) have proven to be efficient and stable, with optical and emissive properties that can be tuned by changing the cluster’s geometric and electronic parameters. Due to the dependence of size,...
The great potential of employing tight-binding approximations after a regular DFT ground state calculation has been demonstrated in a recent paper. With the TD-DFT+TB approach (see thesis by Robert Rüger), plasmon resonances in large silver, gold,...
Our BAND developers in Toulouse published a simple yet accurate method to obtain accurate optical spectra for semi-conductors and insulators. In a recent Phys. Rev. B paper they combine time-dependent DFT with the dynamical Polarization...
The state-of-the-art DFT is, as it turns out, too accurate for gas-phase calculations to be relevant to materials research. Dielectric effects can be readily accounted for within the optimally tuned range-separated hybrid (OT-RSH) functional framework...