FLEXO (Flux-Limited Extended-MHD Ohm's Law) is a production-line multiphysics code developed at Sandia to enable more predictive modeling of target physics on pulsed-power devices. FLEXO uses an extended magnetohydrodynamics (XMHD) model which includes a generalized Ohm's law (GOL), an electron inertia term, and Hall physics. This report describes the code's numerical methods, its computational performance, and test problems of interest.
In magnetized liner inertial fusion (MagLIF), a cylindrical liner filled with fusion fuel is imploded with the goal of producing a one-dimensional plasma column at thermonuclear conditions. However, structures attributed to three-dimensional effects are observed in self-emission x-ray images. Despite this, the impact of many experimental inputs on the column morphology has not been characterized. We demonstrate the use of a linear regression analysis to explore correlations between morphology and a wide variety of experimental inputs across 57 MagLIF experiments. Results indicate the possibility of several unexplored effects. For example, we demonstrate that increasing the initial magnetic field correlates with improved stability. Although intuitively expected, this has never been quantitatively assessed in integrated MagLIF experiments. We also demonstrate that azimuthal drive asymmetries resulting from the geometry of the “current return can” appear to measurably impact the morphology. In conjunction with several counterintuitive null results, we expect the observed correlations will encourage further experimental, theoretical, and simulation-based studies. Finally, we note that the method used in this work is general and may be applied to explore not only correlations between input conditions and morphology but also with other experimentally measured quantities.
Argon is the most abundant noble gas on Earth and its noble, atomic fluid nature makes it an excellent candidate for comparison of experiment and theory at extreme conditions. We performed a combined computational and experimental study on shock compressed cryogenic liquid argon. Using Sandia's Z machine, we shock compressed liquid argon to 600 GPa and reshock states up to 950 GPa. Laser shock experiments at the Omega Laser facility extend the principal Hugoniot to 1000 GPa and provided temperature data along the principal Hugoniot. The plate impact experiments and laser shock experiments used well-characterized impedance matching standards and demonstrate consistent results between the two platforms over a common range. Density functional theory based molecular dynamics simulations provided additional data on the Hugoniot to 600 GPa. The combined experimental data and simulation results provide constraints on the development of new equation of state models at extreme conditions.
Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D.; Benali, Anouar; Bennett, Michael; Berrill, Mark A.; Blunt, Nick S.; Casula, Michele; Ceperley, David M.; Chiesa, Simone; Clark, Bryan K.; Clay III, Raymond C.; Delaney, Kris T.; Dewing, Mark; Esler, Kenneth P.; Hao, Hongxia; Hein, Olle; Kent, Paul R.C.; Krogel, Jaron T.; Kylanpaa, Ilkka; Li, Ying W.; Lopez, M.G.; Luo, Ye; Martin, Richard M.; Mathuriya, Amrita; Mcminis, Jeremy; Melton, Cody A.; Mitas, Lubos; Neuscamman, Eric; Parker, William D.; Pineda Flores, Sergio D.; Romero, Nichols A.; Rubenstein, Brenda M.; Shea, Jacqueline A.R.; Shin, Hyeondeok; Shulenburger, Luke N.; Tillack, Andreas F.; Townsend, Joshua P.; Tubman, Norm M.; Van Der Goetz, Brett; Vincent, Jordan E.; Yang, Yubo; Zhang, Shuai; Morales, Miguel A.; Zhao, Luning
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wave functions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit (CPU) and graphical processing unit (GPU) systems. We detail the program’s capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://www.qmcpack.org.
The shock Hugoniot for full-density and porous CeO2 was investigated in the liquid regime using ab initio molecular dynamics (AIMD) simulations with Erpenbeck's approach based on the Rankine-Hugoniot jump conditions. The phase space was sampled by carrying out NVT simulations for isotherms between 6000 and 100 000 K and densities ranging from ρ=2.5 to 20g/cm3. The impact of on-site Coulomb interaction corrections +U on the equation of state (EOS) obtained from AIMD simulations was assessed by direct comparison with results from standard density functional theory simulations. Classical molecular dynamics (CMD) simulations were also performed to model atomic-scale shock compression of larger porous CeO2 models. Results from AIMD and CMD compression simulations compare favorably with Z-machine shock data to 525 GPa and gas-gun data to 109 GPa for porous CeO2 samples. Using results from AIMD simulations, an accurate liquid-regime Mie-Grüneisen EOS was built for CeO2. In addition, a revised multiphase SESAME-Type EOS was constrained using AIMD results and experimental data generated in this work. This study demonstrates the necessity of acquiring data in the porous regime to increase the reliability of existing analytical EOS models.
We lay the foundation for a benchmarking methodology for assessing current and future quantum computers. We pose and begin addressing fundamental questions about how to fairly compare computational devices at vastly different stages of technological maturity. We critically evaluate and offer our own contributions to current quantum benchmarking efforts, in particular those involving adiabatic quantum computation and the Adiabatic Quantum Optimizers produced by D-Wave Systems, Inc. We find that the performance of D-Wave's Adiabatic Quantum Optimizers scales roughly on par with classical approaches for some hard combinatorial optimization problems; however, architectural limitations of D-Wave devices present a significant hurdle in evaluating real-world applications. In addition to identifying and isolating such limitations, we develop algorithmic tools for circumventing these limitations on future D-Wave devices, assuming they continue to grow and mature at an exponential rate for the next several years.
