Related papers: Average Atom Model based on Quantum Hyper-Netted C…
We extend the quantal hypernetted-chain (QHNC) method, which has been proved to yield accurate results for liquid metals, to treat a partially ionized plasma. In a plasma, the electrons change from a quantum to a classical fluid gradually…
Thermodynamic quantities of Coulomb plasmas consisting of point-like ions immersed in a compressible, polarizable electron background are calculated for ion charges Z=1 to 26 and for a wide domain of plasma parameters ranging from the…
We use the Quantum Hypernetted Chain Approximation (QHNC) to calculate the ion-ion and electron-ion correlations for liquid metallic Li, Be, Na, Mg, Al, K, Ca, and Ga. We discuss trends in electron-ion structure factors and radial…
A model of dense plasmas relying on the superconfiguration approximation is presented. In each superconfiguration the nucleus is totally screened by the electrons in a Wigner-Seitz sphere (ion-sphere model). Superconfigurations of the same…
A simple analytic model of point-ion electrostatics has been previously proposed in which the magnitude of the net charge q_i on each atom in an ordered or random alloy depends linearly on the number N_i^(1) of unlike neighbors in its first…
Atomic properties of warm dense matter is an active field of research. Understanding transport properties of these states is essential for providing coefficients needed by magneto-radiative hydrodynamics codes for many studies, including…
In the present paper, we propose a variational average-atom model of electron-ion plasma performing a quantum treatment of bound electrons and accounting for correlations (VAAQBEC). This model addresses the correlation functions in a…
We present a new model of warm dense matter that represents an intermediate approach between the relative simplicity of ''one-ion'' average atom models and the more realistic but computationally expensive ab initio simulation methods.…
A new code called VAAQP (Variational Average-Atom in Quantum Plasmas) is reported. The model as well as main results of previous studies are briefly recalled. The code is based on a new fully variational model of dense plasmas at…
Discovery of material properties at extremes, which are essential for high energy density physics development, requires the most advanced experimental facilities, theories, and computations. Nowadays it is possible to model properties of…
The density-functional theory proves that an ion-electron mixture can be treated as a one-component liquid interacting only via a {\it pairwise} interaction in the evaluation of the ion-ion radial distribution function (RDF), and provides a…
A new model for the electrical conductivity of dense plasmas with a mixture of ion species, containing no adjustable parameters, is presented. The model takes the temperature, mass density and relative abundances of the species as input. It…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
In Starrett and Saumon [Phys. Rev. E 87, 013104 (2013)] a model for the calculation of electronic and ionic structures of warm and hot dense matter was described and validated. In that model the electronic structure of one "atom" in a…
We propose a model of ion-electron plasma (or nucleus-electron plasma) that accounts for the electronic structure around nuclei (i.e. ion structure) as well as for ion-ion correlations. The model equations are obtained through the…
Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based on either an atom-centered basis or a…
We present a self-consistent approach to the modeling of dense plasma mixtures in local thermodynamic equilibrium. In each electron configuration the nucleus is totally screened by electrons in a Wigner-Seitz sphere (ion-sphere model).…
Recently developed analytic approximation for the equation of state of fully ionized nonideal electron-ion plasma mixtures [Potekhin et al., Phys. Rev. E, 79, 016411 (2009); arXiv:0812.4344], which covers the transition between the weak and…
A relativistic version of the effective charge model for computation of observable characteristics of multi-electron atoms and ions is developed. A complete and orthogonal Dirac hydrogen basis set, depending on one parameter -- effective…
Standard X-ray crystallography methods use free-atom models to calculate mean unit cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a…