Excitation energies through Becke's exciton model within a Cartesian-grid KS DFT

no code implementations • 26 Feb 2021 • Abhisek Ghosal, Tarun Gupta, Kishalay Mahato, Amlan K. Roy

Photon-induced electronic excitations are ubiquitously observed in organic chromophore.

Chemical Physics

Analysis of Compton profile through information theory in H-like atoms inside impenetrable sphere

no code implementations • 26 Feb 2021 • Neetik Mukherjee, Amlan K. Roy

Here we construct the Compton profile (CP) for a H atom radially confined inside a \emph{hard} spherical enclosure, as well as in \emph{free condition}.

Quantum Physics

Shannon entropy in confined He-like ions within a density functional formalism

no code implementations • 26 Feb 2021 • Sangita Majumdar, Amlan K. Roy

Shannon entropy in position ($S_{\rvec}$) and momentum ($S_{\pvec}$) spaces, along with their sum ($S_t$) are presented for unit-normalized densities of He, Li$^+$ and Be$^{2+}$ ions, spatially confined at the center of an impenetrable spherical enclosure defined by a radius $r_c$.

Quantum Physics