The Separability Problem in Molecular Quantum Systems: Information-Theoretic Framework for Atoms in Molecules.

Even though molecules are fundamentally quantum entities, the concept of a molecule retains certain classical attributes concerning its constituents. This includes the empirical separability of a molecule into its three-dimensional, rigid structure in Euclidean space, a framework often obtained through experimental methods like X-Ray crystallography. In this work, we delve into the mathematical implications of partitioning a molecule into its constituent parts using the widely recognized Atoms-In-Molecules (AIM) schemes, aiming to establish their validity within the framework of Information Theory concepts. We have uncovered information-theoretical justifications for employing some of the most prevalent AIM schemes in the field of Chemistry, including Hirshfeld (stockholder partitioning), Bader's (topological dissection), and the quantum approach (Hilbert's space definition). In the first approach we have applied the generalized principle of minimum relative entropy derived from the Sharma-Mittal two-parameter functional, avoiding the need for an arbitrary selection of reference promolecular atoms. Within the ambit of topological-information partitioning, we have demonstrated that the Fisher information of Bader's atoms conform to a comprehensive theory based on the Principle of Extreme Physical Information avoiding the need of employing the Schwinger's principle, which has been proven to be problematic. For the quantum approach we have presented information-theoretic justifications for conducting Löwdin symmetric transformations on the density matrix to form atomic Hilbert spaces generating orthonormal atomic orbitals with maximum occupancy for a given wavefunction.

Quantum Information Entropy for a Hyperbolic Double Well Potential in the Fractional Schrödinger Equation.

In this study, we investigate the position and momentum Shannon entropy, denoted as Sx and Sp, respectively, in the context of the fractional Schrödinger equation (FSE) for a hyperbolic double well potential (HDWP). We explore various values of the fractional derivative represented by k in our analysis. Our findings reveal intriguing behavior concerning the localization properties of the position entropy density, ρs(x), and the momentum entropy density, ρs(p), for low-lying states. Specifically, as the fractional derivative k decreases, ρs(x) becomes more localized, whereas ρs(p) becomes more delocalized. Moreover, we observe that as the derivative k decreases, the position entropy Sx decreases, while the momentum entropy Sp increases. In particular, the sum of these entropies consistently increases with decreasing fractional derivative k. It is noteworthy that, despite the increase in position Shannon entropy Sx and the decrease in momentum Shannon entropy Sp with an increase in the depth u of the HDWP, the Beckner-Bialynicki-Birula-Mycielski (BBM) inequality relation remains satisfied. Furthermore, we examine the Fisher entropy and its dependence on the depth u of the HDWP and the fractional derivative k. Our results indicate that the Fisher entropy increases as the depth u of the HDWP is increased and the fractional derivative k is decreased.

Quantum Information Entropy for Another Class of New Proposed Hyperbolic Potentials.

In this work, we investigate the Shannon entropy of four recently proposed hyperbolic potentials through studying position and momentum entropies. Our analysis reveals that the wave functions of the single-well potentials U0,3 exhibit greater localization compared to the double-well potentials U1,2. This difference in localization arises from the depths of the single- and double-well potentials. Specifically, we observe that the position entropy density shows higher localization for the single-well potentials, while their momentum probability density becomes more delocalized. Conversely, the double-well potentials demonstrate the opposite behavior, with position entropy density being less localized and momentum probability density showing increased localization. Notably, our study also involves examining the Bialynicki-Birula and Mycielski (BBM) inequality, where we find that the Shannon entropies still satisfy this inequality for varying depths u¯. An intriguing observation is that the sum of position and momentum entropies increases with the variable u¯ for potentials U1,2,3, while for U0, the sum decreases with u¯. Additionally, the sum of the cases U0 and U3 almost remains constant within the relative value 0.01 as u¯ increases. Our study provides valuable insights into the Shannon entropy behavior for these hyperbolic potentials, shedding light on their localization characteristics and their relation to the potential depths. Finally, we extend our analysis to the Fisher entropy F¯x and find that it increases with the depth u¯ of the potential wells but F¯p decreases with the depth.

Quantum Information Entropy of Hyperbolic Potentials in Fractional Schrödinger Equation.

In this work we have studied the Shannon information entropy for two hyperbolic single-well potentials in the fractional Schrödinger equation (the fractional derivative number (0