Information‐theoretic approach in density functional theory and its recent applications to chemical problems

C Rong, B Wang, D Zhao, S Liu - Wiley Interdisciplinary …, 2020 - Wiley Online Library
Using simple functionals of the electron density to appreciate and quantify molecular
structure and chemical reactivity properties is a recent endeavor in density functional theory …

3D Information-Theoretic Analysis of the Simplest Hydrogen Abstraction Reaction

RO Esquivel, M Molina-Espíritu… - The Journal of Physical …, 2023 - ACS Publications
We investigate the course of an elementary chemical reaction from the perspective of
information theory in 3 D space through the hypersurface of several information-theoretic (IT) …

Information-theoretical analysis of Dirac and nonrelativistic quantum oscillators

I López-García, AJ Macías, S López-Rosa, JC Angulo - Physical Review A, 2023 - APS
An information-theoretical study of the Dirac oscillator and the usual quantum oscillator is
provided, in terms of the respective spatial densities. The comparative analysis is grounded …

Two‐dimensional confined hydrogen: An entropy and complexity approach

CR Estañón, N Aquino… - … Journal of Quantum …, 2020 - Wiley Online Library
The position and momentum spreading of the electron distribution of the two‐dimensional
confined hydrogenic atom, which is a basic prototype of the general multidimensional …

Spherical-symmetry and spin effects on the uncertainty measures of multidimensional quantum systems with central potentials

JS Dehesa - Entropy, 2021 - mdpi.com
The spreading of the stationary states of the multidimensional single-particle systems with a
central potential is quantified by means of Heisenberg-like measures (radial and logarithmic …

Shannon, Rényi, Tsallis entropies and Onicescu information energy for low-lying singly excited states of helium

JH Ou, YK Ho - Atoms, 2019 - mdpi.com
Knowledge of the electronic structures of atomic and molecular systems deepens our
understanding of the desired system. In particular, several information-theoretic quantities …

The Shannon entropy of high‐dimensional hydrogenic and harmonic systems

JS Dehesa, ED Belega, IV Toranzo… - … Journal of Quantum …, 2019 - Wiley Online Library
There exists an increasing interest on the dimensionality dependence of the entropic
properties for the stationary states of the multidimensional quantum systems in order to …

Information-theoretic features of many fermion systems: An exploration based on exactly solvable models

AR Plastino, D Monteoliva, A Plastino - Entropy, 2021 - mdpi.com
Finite quantum many fermion systems are essential for our current understanding of Nature.
They are at the core of molecular, atomic, and nuclear physics. In recent years, the …

Crámer‐Rao complexity of the confined two‐dimensional hydrogen

CR Estanon, N Aquino… - … Journal of Quantum …, 2021 - Wiley Online Library
The internal disorder of the confined two‐dimensional hydrogenic atom is numerically
studied in terms of the confinement radius for the 1 s, 2 s, 2 p, and 3 d quantum states by …

Exact Shannon entropies for the multidimensional harmonic states

IV Toranzo, JS Dehesa - Physica A: Statistical Mechanics and its …, 2019 - Elsevier
In this work we determine and discuss the entropic uncertainty measures of Shannon type
for all the discrete stationary states of the multidimensional harmonic systems directly in …