175 resultados para functional conflict
Density functional theory study of triangular molybdenum sulfide nanocluster and CO adsorption on it
Density Functional Investigations into the Adsorption of Methanol on Isomorphously Substituted ZSM-5
Resumo:
With the frame of the time-dependent local density approximation, an efficient description of the optical response of clusters has been used to study the photo-absorption cross section of Na-2 and Na-4 clusters. It is shown that our calculated results are in good agreement with the experiment. In addition, our calculated spectrum for the Na-4 cluster is in better agreement with experiment than the GW absorption spectrum.