Quantum Potential for Diffraction and Exchange Effects

Semi-classical methods of statistical mechanics can incorporate essential quantum effects by using effective quantum potentials. An ideal Fermi gas interacting with an impurity is represented by a classical fluid with effective electron-electron and electron-impurity quantum potentials. The electron-impurity quantum potential is evaluated at weak coupling, leading to a generalization of the Kelbg potential to include both diffraction and degeneracy effects. The electron-electron quantum potential for exchange effects only is the same as that discussed earlier by others.Comment: to appear in the International Journal of Quantum Chemistr

Parallel TREE code for two-component ultracold plasma analysis

The TREE method has been widely used for long-range interaction {\it N}-body problems. We have developed a parallel TREE code for two-component classical plasmas with open boundary conditions and highly non-uniform charge distributions. The program efficiently handles millions of particles evolved over long relaxation times requiring millions of time steps. Appropriate domain decomposition and dynamic data management were employed, and large-scale parallel processing was achieved using an intermediate level of granularity of domain decomposition and ghost TREE communication. Even though the computational load is not fully distributed in fine grains, high parallel efficiency was achieved for ultracold plasma systems of charged particles. As an application, we performed simulations of an ultracold neutral plasma with a half million particles and a half million time steps. For the long temporal trajectories of relaxation between heavy ions and light electrons, large configurations of ultracold plasmas can now be investigated, which was not possible in past studies

Microfield distributions in strongly coupled two-component plasmas

The electric microfield distribution at charged particles is studied for two-component electron-ion plasmas using molecular dynamics simulation and theoretical models. The particles are treated within classical statistical mechanics using an electron-ion Coulomb potential regularized at distances less than the de Broglie length to take into account the quantum-diffraction effects. The potential-of-mean-force (PMF) approximation is deduced from a canonical ensemble formulation. The resulting probability density of the electric microfield satisfies exactly the second-moment sum rule without the use of adjustable parameters. The correlation functions between the charged radiator and the plasma ions and electrons are calculated using molecular dynamics simulations and the hypernetted-chain approximation for a two-component plasma. It is shown that the agreement between the theoretical models for the microfield distributions and the simulations is quite good in general.Comment: 18 figures. Submitted to Phys. Rev.

Structure of strongly coupled, multi-component plasmas

We investigate the short-range structure in strongly coupled fluidlike plasmas using the hypernetted chain approach generalized to multicomponent systems. Good agreement with numerical simulations validates this method for the parameters considered. We found a strong mutual impact on the spatial arrangement for systems with multiple ion species which is most clearly pronounced in the static structure factor. Quantum pseudopotentials were used to mimic diffraction and exchange effects in dense electron-ion systems. We demonstrate that the different kinds of pseudopotentials proposed lead to large differences in both the pair distributions and structure factors. Large discrepancies were also found in the predicted ion feature of the x-ray scattering signal, illustrating the need for comparison with full quantum calculations or experimental verification

Wigner function quantum molecular dynamics

Classical molecular dynamics (MD) is a well established and powerful tool in various fields of science, e.g. chemistry, plasma physics, cluster physics and condensed matter physics. Objects of investigation are few-body systems and many-body systems as well. The broadness and level of sophistication of this technique is documented in many monographs and reviews, see for example \cite{Allan,Frenkel,mdhere}. Here we discuss the extension of MD to quantum systems (QMD). There have been many attempts in this direction which differ from one another, depending on the type of system under consideration. One direction of QMD has been developed for condensed matter systems and will not discussed here, e.g. \cite{fermid}. In this chapter we are dealing with unbound electrons as they occur in gases, fluids or plasmas. Here, one strategy is to replace classical point particles by wave packets, e.g. \cite{fermid,KTR94,zwicknagel06} which is quite successful. At the same time, this method struggles with problems related to the dispersion of such a packet and difficulties to properly describe strong electron-ion interaction and bound state formation. We, therefore, avoid such restrictions and consider a completely general alternative approach. We start discussion of quantum dynamics from a general consideration of quantum distribution functions.Comment: 18 pages, based on lecture at Hareaus school on computational phyics, Greifswald, September 200

Hypernetted chain calculations for two-component plasmas

We have performed HNC calculations for dense beryllium plasma as studied experimentally using x-ray Thomson scattering, recently. We treated non-equilibrium situations with different electron and ion temperatures which are relevant in pump-probe experiments on ultra-short time scales. To consider quantum effects adequately, we used effective pair potentials to describe the interactions. Results are compared with classical as well as quantum corrected Debye model calculations.Comment: 7 pages, 4 figures. Contribution to the 12th International Workshop on the Physics of Non-Ideal Plasmas PNP 12, Sept. 4 - 8, 2006, Darmstadt, Germany. To appear in Contrib. Plasma Phy

Monte Carlo results for the hydrogen Hugoniot

We propose a theoretical Hugoniot obtained by combining results for the equation of state (EOS) from the Direct Path Integral Monte Carlo technique (DPIMC) and those from Reaction Ensemble Monte Carlo (REMC) simulations. The main idea of such proposal is based on the fact that DPMIC provides first-principle results for a wide range of densities and temperatures including the region of partially ionized plasmas. On the other hand, for lower temperatures where the formation of molecules becomes dominant, DPIMC simulations become cumbersome and inefficient. For this region it is possible to use accurate REMC simulations where bound states (molecules) are treated on the Born-Oppenheimer level using a binding potential calculated by Kolos and Wolniewicz. The remaining interaction is then reduced to the scattering between neutral particles which is reliably treated classically applying effective potentials. The resulting Hugoniot is located between the experimental values of Knudson {\textit{et al.}} \cite{1} and Collins {\textit{et al.}} \cite{2}.Comment: 10 pges, 2 figures, 2 table

Temperature-dependent quantum pair potentials and their application to dense partially ionized hydrogen plasmas

Extending our previous work \cite{filinov-etal.jpa03ik} we present a detailed discussion of accuracy and practical applications of finite-temperature pseudopotentials for two-component Coulomb systems. Different pseudopotentials are discussed: i) the diagonal Kelbg potential, ii) the off-diagonal Kelbg potential iii) the {\em improved} diagonal Kelbg potential, iv) an effective potential obtained with the Feynman-Kleinert variational principle v) the ``exact'' quantum pair potential derived from the two-particle density matrix. For the {\em improved} diagonal Kelbg potential a simple temperature dependent fit is derived which accurately reproduces the ``exact'' pair potential in the whole temperature range. The derived pseudopotentials are then used in path integral Monte Carlo (PIMC) and molecular dynamics (MD) simulations to obtain thermodynamical properties of strongly coupled hydrogen. It is demonstrated that classical MD simulations with spin-dependent interaction potentials for the electrons allow for an accurate description of the internal energy of hydrogen in the difficult regime of partial ionization down to the temperatures of about $60 000$ K. Finally, we point out an interesting relation between the quantum potentials and effective potentials used in density functional theory.Comment: 18 pages, 11 figure

Renormalized cluster expansion of the microfield distribution in a strongly coupled two-component plasmas

The electric microfield distribution (MFD) at an impurity ion is studied for two-component (TCP) electron-ion plasmas using molecular dynamics simulation and theoretical models. The particles are treated within classical statistical mechanics using an electron-ion Coulomb potential regularized at distances less than the de Broglie length to take into account quantum-diffraction effects. Corrections to the potential-of-mean-force exponential (PMFEX) approximation recently proposed for MFD in a strongly coupled TCP [Phys. Rev. E 72, 036403 (2005)] are obtained and discussed. This has been done by a generalization of the standard Baranger-Mozer and renormalized cluster expansion techniques originally developed for the one-component plasmas to the TCPs. The results obtained for a neutral point are compared with those from molecular dynamics simulations. It is shown that the corrections do not help to improve the PMFEX approximation for a TCP with low ionic charge Z. But starting with Z > 5 the PMFEX model is substantially improved and the agreement with numerical simulations is excellent. We have also found that with increasing coupling the PMFEX approximation becomes invalid to predict the MFD at a neutral point while its corrected version agrees satisfactory with the simulations.Comment: 17 pages, 10 figures, submitted to Physical Review

Semiclassical dynamics and time correlations in two-component plasmas

The semiclassical dynamics of a charged particle moving in a two-component plasma is considered using a corrected Kelbg pseudopotential. We employ the classical Nevanlinna-type theory of frequency moments to determine the velocity and force autocorrelation functions. The constructed expressions preserve the exact short and long-time behavior of the autocorrelators. The short-time behavior is characterized by two parameters which are expressable through the plasma static correlation functions. The long-time behavior is determined by the self-diffusion coefficient. The theoretical predictions are compared with the results of semiclassical molecular dynamics simulation.Comment: 12 pages, 3 figure