Models of Saturn's Interior Constructed with Accelerated Concentric Maclaurin Spheroid Method

The Cassini spacecraft's Grand Finale orbits provided a unique opportunity to probe Saturn's gravity field and interior structure. Doppler measurements yielded unexpectedly large values for the gravity harmonics J_6, J_8, and J_10 that cannot be matched with planetary interior models that assume uniform rotation. Instead we present a suite of models that assume the planet's interior rotates on cylinders, which allows us to match all the observed even gravity harmonics. For every interior model, the gravity field is calculated self-consistently with high precision using the Concentric Maclaurin Spheroid (CMS) method. We present an acceleration technique for this method, which drastically reduces the computational cost, allows us to efficiently optimize model parameters, map out allowed parameter regions with Monte Carlo sampling, and increases the precision of the calculated J_2n gravity harmonics to match the error bars of the observations, which would be difficult without acceleration. Based on our models, Saturn is predicted to have a dense central core of 15-18 Earth masses and an additional 1.5-5 Earth masses of heavy elements in the envelope. Finally, we vary the rotation period in the planet's deep interior and determine the resulting oblateness, which we compare with the value from radio occultation measurements by the Voyager spacecraft. We predict a rotation period of 10:33:34 h +- 55s, which is in agreement with recent estimates derived from ring seismology.Comment: 12 color figures, 5 tables, Astrophysical Journal, in press (2019

New Phases of Water Ice Predicted at Megabar Pressures

Based on density functional calculations we predict water ice to attain two new crystal structures with Pbca and Cmcm symmetry at 7.6 and 15.5 Mbar, respectively. The known high pressure ice phases VII, VIII, X, and Pbcm as well as the Pbca phase are all insulating and composed of two interpenetrating hydrogen bonded networks, but the Cmcm structure is metallic and consists of corrugated sheets of H and O atoms. The H atoms are squeezed into octahedral positions between next-nearest O atoms while they occupy tetrahedral positions between nearest O atoms in the ice X, Pbcm, and Pbca phases.Comment: submitted to Physical Review Letters on Jan 25, 201

Path Integral Monte Carlo Simulation of the Low-Density Hydrogen Plasma

Restricted path integral Monte Carlo simulations are used to calculate the equilibrium properties of hydrogen in the density and temperature range of $9.83 \times 10^{-4}\rm \leq \rho \leq 0.153 \rm gcm^{-3}$ and $5000 \leq T \leq 250 000 \rm K$. We test the accuracy of the pair density matrix and analyze the dependence on the system size, on the time step of the path integral and on the type of nodal surface. We calculate the equation of state and compare with other models for hydrogen valid in this regime. Further, we characterize the state of hydrogen and describe the changes from a plasma to an atomic and molecular liquid by analyzing the pair correlation functions and estimating the number of atoms and molecules present.Comment: 12 pages, 21 figures, submitted for Phys. Rev.

An Adaptive, Kink-Based Approach to Path Integral Calculations

A kink-based expression for the canonical partition function is developed using Feynman's path integral formulation of quantum mechanics and a discrete basis set. The approach is exact for a complete set of states. The method is tested on the 3x3 Hubbard model and overcomes the sign problem seen in traditional path integral studies of fermion systems. Kinks correspond to transitions between different N-electron states, much in the same manner as occurs in configuration interaction calculations in standard ab initio methods. The different N-electron states are updated, based on which states occur frequently during a Monte Carlo simulation, giving better estimates of the true eigenstates of the Hamiltonian.Comment: 24 pages, to be published in J. Chem. Phy

Variational Density Matrix Method for Warm Condensed Matter and Application to Dense Hydrogen

A new variational principle for optimizing thermal density matrices is introduced. As a first application, the variational many body density matrix is written as a determinant of one body density matrices, which are approximated by Gaussians with the mean, width and amplitude as variational parameters. The method is illustrated for the particle in an external field problem, the hydrogen molecule and dense hydrogen where the molecular, the dissociated and the plasma regime are described. Structural and thermodynamic properties (energy, equation of state and shock Hugoniot) are presented.Comment: 26 pages, 13 figures. submitted to Phys. Rev. E, October 199

All-Electron Path Integral Monte Carlo Simulations of Warm Dense Matter: Application to Water and Carbon Plasmas

We develop an all-electron path integral Monte Carlo (PIMC) method with free-particle nodes for warm dense matter and apply it to water and carbon plasmas. We thereby extend PIMC studies beyond hydrogen and helium to elements with core electrons. PIMC pressures, internal energies, and pair-correlation functions compare well with density functional theory molecular dynamics (DFT-MD) at temperatures of (2.5-7.5)$\times10^5$ K and both methods together form a coherent equation of state (EOS) over a density-temperature range of 3--12 g/cm$^3$ and 10$^4$--10$^9$ K