Sensitivity of correlation effects and Shannon entropy in Be@C60 to the nature of confinement potentials. (21st June 2021) - Saha, Subhasish
Abstract: The multi-configuration Dirac-Fock (MCDF) method is used to study the correlation effects in Be@C60 by investigating the localization properties of the electronic probability density distribution. The confinement environment is simulated by two types of model potentials: (A) the commonly employed compact annular square well (ASW) and (B) the diffusive Gaussian annular square well (GASW). The present work aims to investigate the sensitivity of correlation effects and localization properties to the contrasting nature of the confinement potentials. To accomplish this, the variation of the correlation energy and Shannon's correlation information entropy with the depth of both confinement potentials are presented to give an idea of the sensitivity of these parameters to the nature of the confining potential. The present work concludes that the correlation energy and the associated electronic structure attributes are extremely susceptible to the nature of the confining potential.