146 citations · 381 across the 11 of their papers we have counts for
3 papers · 1 filter
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…
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…