相关论文: Information-Theoretic Appraisal of Electron Densit…
Many quantum chemical similarity measures have been derived and substantiated by applying concepts and quantities from information theory to the electron density. To justify the use of information theory, the electron density is usually…
During a spontaneous change, a macroscopic physical system will evolve towards a macro-state with more realizations. This observation is at the basis of the Statistical Mechanical version of the Second Law of Thermodynamics, and it provides…
The information entropy of a nuclear density distribution is calculated for a number of nuclei. Various phenomenological models for the density distribution using different geometry are employed. Nuclear densities calculated within various…
We pedagogically present the information theory as originally established, explaining its essential ideas and paying attention to the expression employed to measure the amount of information. Also we discussed relationships between…
Shannon information entropies in position and momentum spaces and their sum are calculated as functions of Z (Z=2-54) in atoms. Roothaan-Hartree-Fock electron wave functions are used. The universal property S=a+b lnZ is verified. In…
The review begins with a consideration of 3 forms of quantum information entropy associated with Shannon and Jaynes. For model two-electron spin compensated systems, some analytic progress is first reported. The Jaynes entropy is clearly…
This study explores the role of information entropy in understanding nuclear density distributions, including both stable configurations and non-traditional structures such as neutron halos and $\alpha$-clustering. By quantifying the…
The electronic density \rho(r) in atoms, molecules and solids is, in general, a distribution that can be observed experimentally, containing spatial information projected from the total wave function. These density distributions can be…
The information entropies in coordinate and momentum spaces and their sum ($S_r$, $S_k$, $S$) are evaluated for many nuclei using "experimental" densities or/and momentum distributions. The results are compared with the harmonic oscillator…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
Information-theoretic quantities, such as entropy, are used to quantify the amount of information a given variable provides. Entropies can be used together to compute the mutual information, which quantifies the amount of information two…
Regularized quantum information metrics are calculated for the scattering process $e^-e^+ \rightarrow \gamma,Z\rightarrow \mu^-\mu^+$ that has a witness photon entangled with the initial electron-positron state. Unitarity implies the…
Entropy governs molecular self-assembly, phase transitions, and material stability, yet remains challenging to quantify and directly control in molecular systems. Here, we demonstrate that the computable information density (CID), a data…
The position and momentum space information entropies, of the ground state of the P\"oschl-Teller potential, are exactly evaluated and are found to satisfy the bound, obtained by Beckner, Bialynicki-Birula and Mycielski. These entropies for…
Although some information-theoretic measures of uncertainty or granularity have been proposed in rough set theory, these measures are only dependent on the underlying partition and the cardinality of the universe, independent of the lower…
We consider an extension of $\epsilon$-entropy to a KL-divergence based complexity measure for randomized density estimation methods. Based on this extension, we develop a general information-theoretical inequality that measures the…
The similarity of local atomic environments is an important concept in many machine-learning techniques which find applications in computational chemistry and material science. Here, we present and discuss a connection between the…
This thesis is a multidisciplinary contribution to the information theory of single-particle Coulomb systems in their relativistic and not relativistic description, to the theory of special functions of mathematical physics with the…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
Understanding electron localization in molecules and materials plays a central role in electronic structure theory, and will increase in importance with the rise of data-driven approaches. The electron localization function (ELF) is widely…