Related papers: Information entropy of liquid metals
As first shown by H. S. Green in 1952, the entropy of a classical fluid of identical particles can be written as a sum of many-particle contributions, each of them being a distinctive functional of all spatial distribution functions up to a…
Entanglement entropies have revealed, in the last years, to be a powerful tool to extract information about the physics of condensed-matter systems. In the first part of this thesis, we show how to extract essential details about the…
The entropies of molecules in solution are routinely calculated using gas phase formulae. It is assumed that, because implicit solvation models are fitted to reproduce free energies, this is sufficient for modeling reactions in solution.…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
Many theoretical expressions of dissipation along non-equilibrium processes have been proposed. However, they have not been fully verified by experiments. Especially for systems strongly interacting with environments the connection between…
A generalized Mott relation of metal melting entropy is derived by means of non-extensive solid and liquid quantum entropy that we calculate from grand partition functions of localized ordered quantum solid and of disordered quantum…
Ionic liquids (ILs) are an emerging group of chemical compounds which possess promising properties such as having negligible vapor pressure. These so called designer solvents have the potential to replace volatile organic compounds in…
Theoretical understanding of the scaling of entropies and the mutual information has led to significant advances in the research of correlated states of matter, quantum field theory, and gravity. Measuring von Neumann entropy in quantum…
We develop a generalized hyperdynamics method, which is able to simulate slow dynamics in atomistic general (both energy and entropy-dominated) systems. We show that a few functionals of the pair correlation function, involving two-body…
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…
As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…
Structural correlations at a liquid-solid interface were explored with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium…
Whether a system is to be considered complex or not depends on how one searches for correlations. We propose a general scheme for calculation of entropies in lattice systems that has high flexibility in how correlations are successively…
We use the replica method to study the ideal glass transition of a liquid of identical Hard Spheres. We obtain estimates of the configurational entropy in the liquid phase, of the Kauzmann packing fraction, in the range 0.58--0.62, and of…
Machine learning interatomic potentials (MLIPs) enable large-scale atomistic simulations but remain challenged in describing mixed-valence materials where charge ordering strongly influences thermodynamic stability. Here we investigate the…
Maximum entropy models are increasingly being used to describe the collective activity of neural populations with measured mean neural activities and pairwise correlations, but the full space of probability distributions consistent with…
We calculate the entanglement entropy of strongly correlated low-dimensional fermions in metallic, superfluid and antiferromagnetic insulating phases. The entanglement entropy reflects the degrees of freedom available in each phase for…
We have computed the two and three-particle contribution to the entropy of a Weeks-Chandler-Andersen fluid via molecular dynamics simulations. The three-particle correlation function and entropy were computed with a new method which…
The excess entropy of restricted primitive model electrolytes is calculated using a potential based approach through the symmetric Poisson-Boltzmann and the modified Poisson-Boltzmann theories. The theories are utilized in conjunction with…