Parallel tempering Monte Carlo calculations on the Li + Ar n microsolvation clusters have shown that the two peaks appearing in the heat capacity curve as a function of temperature correspond to the melting of the second and first solvation shells.
We present an informational study of a spherically confined hydrogen atom, a hydrogenic ion confined in a strongly coupled plasma, a spherically confined harmonic oscillator, and a particle confined in a cage. For this, we have implemented a numerical procedure to obtain information entropies of these confined quantum systems. The procedure is based on the variational formalism that uses the finite element method (FEM) for the expansion of the wavefunction in terms of local base functions. Such a study is carried out in order to analyze what happens in the rigorous confinement regime. In particular, we have shown that the effects of the interaction potential is no longer important for rigorous confinements and the studied systems start to behave just like an electron confined by a impenetrable spherical cage. When possible, we compared our results with those published in the literature.
We use the Shannon informational entropies as a tool to study the artificial helium atom, namely, two electrons confined in a quantum dot. We adopt configurations with spherical and cylindrical symmetries for the physical system of interest. Using the informational quantities, we analyze the effects of electronic confinement, we validate the entropic uncertainty relation, we identify that the Coulomb interaction potential between the electrons is no longer important for strong confinements, and we indicate/predict the avoided crossing phenomena. Finally, we carried out a density function analysis. When available, the results are compared with those in the literature.
31 July 2021 in Computational and Applied Mathematics