119 citations · 177 across the 3 of their papers we have counts for
4 papers
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…
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…
A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
Xavier Andrade, Silvana Botti, Miguel A. L. Marques +1
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on th…
The planar-to-tubular structural transition in boron clusters from optical absorption
Miguel A. L. Marques, Silvana Botti
The optical response of the lowest energy isomers of the B_20 family is calculated using time-dependent density functional theory within a real-space, real-time scheme. Significant…