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We present the results of the first Charged-Particle Transport Coefficient Code Comparison Workshop, which was held in Albuquerque, NM October 4-6, 2016. In this first workshop, scientists from eight institutions and four countries gathered to compare calculations of transport coefficients including thermal and electrical conduction, electron-ion coupling, inter-ion diffusion, ion viscosity, and charged particle stopping powers. Here, we give general background on Coulomb coupling and computational expense, review where some transport coefficients appear in hydrodynamic equations, and present the submitted data. Large variations are found when either the relevant Coulomb coupling parameter is large or computational expense causes difficulties. Understanding the general accuracy and uncertainty associated with such transport coefficients is important for quantifying errors in hydrodynamic simulations of inertial confinement fusion and high-energy density experiments., Comment: 45 pages, 17 figures

Shock compression of silicon (Si) under extremely high pressures (>100 Mbar) was investigated by using two first-principles methods of orbital-free molecular dynamics (OFMD) and path integral Monte Carlo (PIMC). While pressures from the two methods agree very well, PIMC predicts a second compression maximum because of 1s electron ionization that is absent in OFMD calculations since Thomas-Fermi-based theories lack shell structure. The Kohn-Sham density functional theory is used to calculate the equation of state (EOS) of warm dense silicon for low-pressure loadings (P < 100 Mbar). Combining these first-principles EOS results, the principal shock Hugoniot curve of silicon for pressures varying from 1 Mbar to above 10 Gbar was derived. We find that silicon is 20% or more softer than what was predicted by widely-used EOS models. Existing high-pressure experimental data (P = 1 - 2 Mbar) seem to indicate this softening behavior of Si, which calls for future strong-shock experiments (P > 10 Mbar) to benchmark our results., Comment: 30 pages, 6 figures

We use ab initio molecular dynamics as a basis for quasi-chemical theory evaluation of the free energy of water near conventional liquid thermodynamic states. The PW91, PBE, and revised PBE (rPBE) functionals are employed. The oxygen radial density distribution, gOO(r), using the rPBE functional is in reasonable agreement with current experiments, whereas the PW91 and PBE functionals predict a more structured gOO(r). The diffusion coefficient with the rPBE functional is in reasonable accord with experiments. Using a maximum entropy procedure, we obtain x_0 from the coordination number distribution x_n for oxygen atoms having n neighbors. Likewise, we obtain p_0 from p_n, the probability of observing cavities of specified radius containing n water molecules. The probability x_0 is a measure of the local chemical interactions and is central to the quasi-chemical theory of solutions. The probability p_0, central to the theory of liquids, is a measure of the free energy required to open cavities of defined sizes in the solvent. Using these values and a reasonable model for electrostatic and dispersion effects, the hydration free energy of water in water at 314K is calculated to be -5.1kcal/mole with the rPBE functional, in encouraging agreement with the experimental value of -6.1kcal/mole., Comment: 17 pages, 6 figures

The HO$^-$(aq) ion participates in myriad aqueous phase chemical processes of biological and chemical interest. A molecularly valid description of its hydration state, currently poorly understood, is a natural prerequisite to modeling chemical transformations involving HO$^-$(aq). Here it is shown that the statistical mechanical quasi-chemical theory of solutions predicts that $\mathrm{HO\cdot[H_2O]_3{}^-}$ is the dominant inner shell coordination structure for HO$^-$(aq) under standard conditions. Experimental observations and other theoretical calculations are adduced to support this conclusion. Hydration free energies of neutral combinations of simple cations with HO$^-$(aq) are evaluated and agree well with experimental values., Comment: 10 pages, 1 figure

The hydroxide anion plays an essential role in many chemical and biochemical reactions. But a molecular-scale description of its hydration state, and hence also its transport, in water is currently controversial. The statistical mechanical quasi-chemical theory of solutions suggests that HO[H2O]3- is the predominant species in the aqueous phase under standard conditions. This result is in close agreement with recent spectroscopic studies on hydroxide water clusters, and with the available thermodynamic hydration free energies. In contrast, a recent ab initio molecular dynamics simulation has suggested that HO[H_2O]4- is the only dominant aqueous solution species. We apply adiabatic ab initio molecular dynamics simulations, and find good agreement with both the quasi-chemical theoretical predictions and experimental results. The present results suggest a picture that is simpler, more traditional, but with additional subtlety. These coordination structures are labile but the tri-coordinate species is the prominent case. This conclusion is unaltered with changes in the electronic density functional. No evidence is found for rate-determining activated inter-conversion of a HO[H2O]4- trap structure to HO[H2O]3-, mediating hydroxide transport. The view of HO- diffusion as the hopping of a proton hole has substantial validity, the rate depending largely on the dynamic disorder of the water hydrogen-bond network., Comment: 7 pages, 5 figures, additional results included

We present the first large-scale simulations of an ultracold, neutral plasma, produced by photoionization of laser-cooled xenon atoms, from creation to initial expansion, using classical molecular dynamics methods with open boundary conditions. We reproduce many of the experimental findings such as the trapping efficiency of electrons with increased ion number, a minimum electron temperature achieved on approach to the photoionization threshold, and recombination into Rydberg states of anomalously-low principal quantum number. In addition, many of these effects establish themselves very early in the plasma evolution ($\sim$ ns) before present experimental observations begin., Comment: 4 pages, 3 figures, submitted to PRL

We calculate the equation of state of dense deuterium with two ab initio simulations techniques, path integral Monte Carlo and density functional theory molecular dynamics, in the density range of 0.67 < rho < 1.60 g/cc. We derive the double shock Hugoniot and compare with the recent laser-driven double shock wave experiments by Mostovych et al. [1]. We find excellent agreement between the two types of microscopic simulations but a significant discrepancy with the laser-driven shock measurements., Comment: accept for publication in Phys. Rev. Lett., Nov. 2001, 4 pages, 4 figures

This paper describes a mixed direct-iterative method for boundary integral formulations of dielectric solvation models. We give an example for which a direct solution at thermal accuracy is nontrivial and for which Gauss-Seidel iteration diverges in rare but reproducible cases. This difficulty is analyzed by obtaining the eigenvalues and the spectral radius of the iteration matrix. This establishes that the nonconvergence is due to inaccuracies of the asymptotic approximations for the matrix elements for accidentally close boundary element pairs on different spheres. This difficulty is cured by checking for boundary element pairs closer than the typical spatial extent of the boundary elements and for those pairs performing an `in-line' Monte Carlo integration to evaluate the required matrix elements. This difficulty are not expected and have not been observed when only a direct solution is sought. Finally, we give an example application of these methods to deprotonation of monosilicic acid in water., Comment: to be published in proceeding of the Pacific Symposium on Biomcomputing; latex with sprocl.sty, 17 pages with 3 figures included with psfig