109 citations · 254 across the 11 of their papers we have counts for
3 papers · 1 filter
Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of van der Waals forces
Silvana Botti, Alberto Castro, Xavier Andrade +2
We present fully ab-initio calculations of van der Waals coefficients for two different situations: i) the interaction between hydrogenated silicon clusters; and ii) the interactio…
On the use of Neumann's principle for the calculation of the polarizability tensor of nanostructures
Micael J. T. Oliveira, Alberto Castro, Miguel A. L. Marques +1
The polarizability measures how the system responds to an applied electrical field. Computationally, there are many different ways to evaluate this tensorial quantity, some of whic…
Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: application to polycyclic aromatic hydrocarbons
Miguel A. L. Marques, Alberto Castro, Giuliano Malloci +2
The van der Waals dispersion coefficients of a set of polycyclic aromatic hydrocarbons, ranging in size from the single-cycle benzene to circumovalene (C66H20), are calculated with…