Related papers: Information entropy of liquid metals
Entropy and information can be considered dual: entropy is a measure of the subspace defined by the information constraining the given ambient space. Negative entropies, arising in na\"ive extensions of the definition of entropy from…
According to excess-entropy scaling, dynamic properties of liquids like viscosity and diffusion coefficient are determined by the entropy. This link between dynamics and thermodynamics is increasingly studied and of interest also for…
This short book is an elementary course on entropy, leading up to a calculation of the entropy of hydrogen gas at standard temperature and pressure. Topics covered include information, Shannon entropy and Gibbs entropy, the principle of…
We present results obtained from a set of cosmological hydrodynamic simulations of galaxy clusters, aimed at comparing predictions with observational data on the diversity between cool-core (CC) and non-cool-core (NCC) clusters. Our…
We study a dynamical system with time dependent Hamiltonian by numerical experiments so as to find a relation between thermodynamics and chaotic nature of the system. Excess information loss, defined newly based on Lyapunov analysis, is…
Despite increasing demands for the thermodynamic data of liquids in a wide range of science and engineering fields, there is a still a considerable lack of reliable data over a wide range of temperature ($T$) and pressure conditions. The…
The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…
We propose an alternative measure of quantum uncertainty for pairs of arbitrary observables in the 2-dimensional case, in terms of collision entropies. We derive the optimal lower bound for this entropic uncertainty relation, which results…
When the difference between changes in energy and entropy at a given temperature is correlated with the ratio between the same changes in energy and entropy at zero average free energy of an ensemble of similar but distinct molecule-sized…
In this work, we investigate the relation between the concept of ``information rate'', an information geometric method for measuring the speed of the time evolution of the statistical states of a stochastic process, and stochastic…
We identify the correlation in a state of two identical particles as the residual information beyond what is already contained in the 1-particle reduced density matrix, and propose a correlation measure based on the maximum entropy…
Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4…
Laser pulses with a duration of the order of femtoseconds lead to a strong excitation, heating and potentially to ablation of the irradiated material. During the time of strong excitation, the interaction of the atoms and thus the material…
Maximum entropy estimation is of broad interest for inferring properties of systems across many different disciplines. In this work, we significantly extend a technique we previously introduced for estimating the maximum entropy of a set of…
Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…
The principle of maximum entropy provides a useful method for inferring statistical mechanics models from observations in correlated systems, and is widely used in a variety of fields where accurate data are available. While the assumptions…
Entropic measures provide analytic tools to help us understand correlation in quantum systems. In our previous work, we calculated linear entropy and von Neumann entropy as entanglement measures for the ground state and lower lying excited…
Ablation of Cu and Al targets has been performed with 170 fs laser pulses in the intensity range of 10^12-10^14 W/cm^2. We compare the measured removal depth with 1D hydrodynamic simulations. The electron-ion temperature decoupling is taken…
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…
Correlated anion and cation motion can significantly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations,…