The adiabatic connection (AC) that has as weak-interaction expansion the Møller-Plesset (MP) perturbation series has been recently shown to have a large coupling-strength expansion in terms of functionals of the Hartree-Fock density. Based on these findings, in this talk, I will introduce functionals that approximate directly the MP AC by interpolating between MP2 and the large-coupling strength limit. These functionals have the same cost as double hybrids and capture non-covalent interactions (NCI) very accurately, without using dispersion corrections.

Special points in silicon have been envisioned as suitable components for quantum information technology. Conventional dopants, as phosphorus, have been already adopted to realize qubits, although their shallow energy levels limit their operating temperature to few Kelvin [1]. Identifying new defects with deep energy levels in the silicon gap would allow qubit operations up to room temperature, by preventing their ionization.

Stacking up 2D materials has proven to be a promising strategy to enhance or engineer the properties of materials for (opto)electronic applications. In order to select the right layer combinations and design optimal heterostructures, one first needs to understand the fundamental interactions between electrons and phonons in those systems. Beyond what happens within the individual layers, it is especially important to model and simulate the remote, interlayer aspects of electron-phonon physics.