Information theoretic approach provides a reliable description for kinetic component of correlation energy density functional
Mojtaba Alipour, Zeinab Badooei · International Journal of Quantum Chemistry · 2018
Abstract In recent years, much efforts have been invested to apply information theory for different physical and chemical problems. In this regard, one can make use of one or many of the information theoretic quantities together within an approach so‐called information functional theory to describe the energetic components and electronic properties of various systems. In the present contribution, several information theoretic quantities such as Fisher information, Shannon entropy, Onicescu information energy, and Ghosh–Berkowitz–Parr entropy based on the two representations of electron density and shape function are utilized for the prediction of kinetic component of the correlation energy density functional as an important quantity in density functional theory. Taking the atoms and isoelectronic series as benchmark sets we find that with more or less different accountabilities of the considered quantities they can be introduced as reliable measures for the kinetic energy functional. Concerning different natures of the information theoretic quantities with variety of scaling properties and physiochemical propensities, it is shown that instead of describing all data using one of such quantities individually, considering all of them concurrently provides a better view on the prediction of the kinetic component of correlation energy density functional. Hopefully, the information theoretic approach can provide an alternative pathway toward the theoretical prediction and rationalization of important quantities in density functional calculations from the perspective of information theory.