Related papers: Information entropy of liquid metals
Molecular dynamics simulations of water, liquid beryllium fluoride and silica melt are used to study the accuracy with which the entropy of ionic and molecular liquids can be estimated from atom-atom radial distribution function data. All…
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into…
The characterization of many-body correlations provides a powerful tool for analyzing correlated quantum materials. However, experimental extraction of quantum entanglement in correlated electronic systems remains an open problem in…
Liquid state entropy formulas based on configurational probability distributions are examined for Lennard-Jones fluids across a range temperatures and densities. These formulas are based on expansions of the entropy in series of $n$-body…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
The physical mechanism for metal ablation induced by femtosecond laser irradiation was investigated. Results of calculations based on finite-temperature density functional theory (FTDFT) indicate that condensed copper becomes unstable at…
The free energy of mixing and the entropy of mixing for Cu$_{x}$Al$_{1-x}$ liquid binary alloys have been systematically investigated by using the electronic theory of metals along with the perturbation approach at a thermodynamic state…
In this paper, we analyze the relationship between entropy and information in the context of the mixing process of two identical ideal gases. We will argue that entropy has a special information-based feature that is enfolded in the…
We show that electronic-entropy effects in the size-evolutionary patterns of relatively small (as small as 20 atoms), simple-metal clusters become prominent already at moderate temperatures. Detailed agreement between our…
We connect the configurational entropy of a liquid to the geometrical properties of its local energy landscape, using a high-temperature expansion. It is proposed that correlations between local structures arises from their overlap and,…
We introduce a new information-theoretic formulation of quantum measurement uncertainty relations, based on the notion of relative entropy between measurement probabilities. In the case of a finite-dimensional system and for any approximate…
Liquid-state theory, computer simulation, and numerical optimization are used to investigate the extent to which positional correlations of a hard-sphere fluid--as characterized by the radial distribution function and the two-particle…
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…
We propose a modified form of pair potential for metals. The parameters of the potential are obtained by fitting the cold curve of the potential to that obtained from the ab-initio calculations. Parameters have been obtained for Aluminum,…
We introduce a novel generalization of entropy and conditional entropy from which most definitions from the literature can be derived as particular cases. Within this general framework, we investigate the problem of designing…
Firstly, we calculate quantitatively decrease of entropy by the known formulas in the ordering phenomena and nucleation of thermodynamics of microstructure. They show again that a necessary condition of decrease of entropy in isolated…
Crystallization is a process of great practical relevance in which rare but crucial fluctuations lead to the formation of a solid phase starting from the liquid. Like in all first order first transitions there is an interplay between…
Diffusivity, a measure for how rapidly a fluid self-mixes, shows an intimate, but seemingly fragmented, connection to thermodynamics. On one hand, the "configurational" contribution to entropy (related to the number of mechanically-stable…
The frequent misunderstanding of information entropy is pointed out. It is shown that, contrary to fortuitous situations and common beliefs, there is no general interrelation between the information entropy and the thermodynamical entropy.…
An information theory model is used to construct a molecular explanation why hydrophobic solvation entropies measured in calorimetry of protein unfolding converge at a common temperature. The entropy convergence follows from the weak…