Thermodynamic Properties of Correlated Strongly Degenerate Plasmas

An efficient numerical approach to equilibrium properties of strongly coupled systems which include a subsystem of fermionic quantum particles and a subsystem of classical particles is presented. It uses an improved path integral representation of the many-particle density operator and allows to describe situations of strong coupling and strong degeneracy, where analytical theories fail. A novel numerical method is developed, which allows to treat degenerate systems with full account of the spin scatistics. Numerical results for thermodynamic properties such as internal energy, pressure and pair correlation functions are presented over a wide range of degeneracy parameter.Comment: 8 pages, 4 figures, uses sprocl.sty (included) to be published in "Progress in Nonequilibrium Green's functions", M. Bonitz (Ed.), World Scientific 200

Strict derivation of angular-averaged Ewald potential

In this work we strictly derive an angular-averaged Ewald potential suitable for numerical simulations of disordered Coulomb systems. The potential was first introduced by E. Yakub and C. Ronchi without strict mathematical justification. Two methods are used to find the coefficients of the series expansion of the potential: based on the Euler-Maclaurin and Poisson summation formulas. The expressions for each coefficient is represented as a finite series containing derivatives of Jacobi theta functions. We also demonstrate the formal equivalence of the Poisson and Euler-Maclaurin summation formulas in the three-dimensional case. The effectiveness of the angular-averaged Ewald potential is shown by the example of calculating the Madelung constant for a number of crystal lattices

Pressure of Coulomb systems with volume-dependent long-range potentials

In this work, we consider the pressure of Coulomb systems, in which particles interact via a volume-dependent potential (in particular, the Ewald potential). We confirm that the expression for virial pressure should be corrected in this case. We show that the corrected virial pressure coincides with the formula obtained by differentiation of free energy if the potential energy is a homogeneous function of particle coordinates and a cell length. As a consequence, we find out that the expression for pressure in the recent paper by J. Liang \textit{et al.} [\href{https://doi.org/10.1063/5.0107140}{J. Chem. Phys. \textbf{157}, 144102 (2022)}] is incorrect

Exchange--correlation bound states of the triplet soft--sphere fermions by the path integral Monte Carlo simulations

Path integral Monte Carlo simulations in the Wigner approach to quantum mechanics has been applied to calculate momentum and spin--resolved radial distribution functions of the strongly correlated soft--sphere quantum fermions. The obtained spin--resolved radial distribution functions demonstrate arising triplet clusters of fermions, that is the consequence of the interference of exchange and interparticle interactions. The semiclassical analysis in the framework of the Bohr--Sommerfeld quantization condition applied to the potential of the mean force corresponding to the same--spin radial distribution functions allows to detect exchange--correlation bound states in triplet clusters and to estimate corresponding averaged energy levels. The obtained momentum distribution functions demonstrate the narrow sharp separated peaks corresponding to bound states and disturbing the Maxwellian distribution.Comment: arXiv admin note: substantial text overlap with arXiv:2305.0760

Thermodynamic properties and electrical conductivity of strongly correlated plasma media

We study thermodynamic properties and the electrical conductivity of dense hydrogen and deuterium using three methods: classical reactive Monte Carlo (REMC), direct path integral Monte Carlo (PIMC) and a quantum dynamics method in the Wigner representation of quantum mechanics. We report the calculation of the deuterium compression quasi-isentrope in good agreement with experiments. We also solve the Wigner-Liouville equation of dense degenerate hydrogen calculating the initial equilibrium state by the PIMC method. The obtained particle trajectories determine the momentum-momentum correlation functions and the electrical conductivity and are compared with available theories and simulations