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The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the…
We formulate a unified definition of the statistical effective temperature (SET) for finite-dimensional classical and quantum systems using dimension-dependent indices of purity derived from the eigenvalue spectrum. This spectral approach…
A calculation of the inelastic scattering rate of Xe atoms on Cu(111) is presented. We focus in the regimes of low and intermediate velocities, where the energy loss is mainly associated to the excitation electron-hole pairs in the…
The C-parameter event-shape distribution for e+e- annihilation into hadrons is computed in the framework of SCET including input from fixed-order perturbation theory. We calculate all missing ingredients for achieving N3LL resummation…
The quality of image encryption is commonly measured by the Shannon entropy over the ciphertext image. However, this measurement does not consider to the randomness of local image blocks and is inappropriate for scrambling based image…
Shannon Entropy is the preeminent tool for measuring the level of uncertainty (and conversely, information content) in a random variable. In the field of communications, entropy can be used to express the information content of given…
Permutation entropy quantifies the diversity of possible orderings of the values a random or deterministic system can take, as Shannon entropy quantifies the diversity of values. We show that the metric and permutation entropy…
Single-particle entanglement entropy (SPEE) is calculated for entanglement Hamiltonian eigen-mode in a one-dimensional free fermion model that undergoes a delocalized-localized phase transition. In this numerical study, we show that SPEE of…
Linear rate equations are used to describe the cascading decay of an initial heavy cluster into fragments. This representation is based upon a triangular matrix of transition rates. We expand the state vector of mass multiplicities, which…
Entropy estimation, due in part to its connection with mutual information, has seen considerable use in the study of time series data including causality detection and information flow. In many cases, the entropy is estimated using…
Several well-known statistical measures similar to \emph{LMC} and \emph{Fisher-Shannon} complexity have been computed for confined hydrogen atom in both position ($r$) and momentum ($p$) spaces. Further, a more generalized form of these…
We analyze the nearest neighbor spacing distributions of low-lying 2+ levels of even-even nuclei. We grouped the nuclei into classes defined by the quadrupole deformation parameter (Beta2). We calculate the nearest neighbor spacing…
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals provides detailed insights into intermolecular bonding by decomposing the total molecular binding energy into physically meaningful components. Here, we…
In this work we obtain bounds on the topological Abelian string-vortex and on the string-cigar, by using a new measure of configurational complexity, known as configurational entropy. In this way, the information-theoretical measure of…
Calculation of the Shannon information entropy (S) and its connection with the order-disorder transition, and with inter-particle interaction provide a challenging research area in the field of quantum information. Experimental progress…
We show that the way in which the Shannon entropy of sequences produced by an information source converges to the source's entropy rate can be used to monitor how an intelligent agent builds and effectively uses a predictive model of its…
We present a machine-learning approach toward predicting spectroscopic constants based on atomic properties. After collecting spectroscopic information on diatomics and generating an extensive database, we employ Gaussian process regression…
The dispersion coefficient of the constant phase element (CPE) is typically treated as an empirical fitting parameter in the analysis of impedance spectroscopy data, with no clear physical meaning. Here we seek to establish a energy-based…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
The entropy region is constructed from vectors of random variables by collecting Shannon entropies of all subvectors. Its shape is studied here by means of polymatroidal constructions, notably by convolution. The closure of the region is…