Equation of state of metallic hydrogen from Coupled Electron-Ion Monte Carlo simulations

We present a study of hydrogen at pressures higher than molecular dissociation using the Coupled Electron-Ion Monte Carlo method. These calculations use the accurate Reptation Quantum Monte Carlo method to estimate the electronic energy and pressure while doing a Monte Carlo simulation of the protons. In addition to presenting simulation results for the equation of state over a large region of phase space, we report the free energy obtained by thermodynamic integration. We find very good agreement with DFT calculations for pressures beyond 600 GPa and densities above $\rho=1.4 g/cm^3$. Both thermodynamic as well as structural properties are accurately reproduced by DFT calculations. This agreement gives a strong support to the different approximations employed in DFT, specifically the approximate exchange-correlation potential and the use of pseudopotentials for the range of densities considered. We find disagreement with chemical models, which suggests a reinvestigation of planetary models, previously constructed using the Saumon-Chabrier-Van Horn equations of state.Comment: 9 pages, 7 figure

The Herschel view of GAS in Protoplanetary Systems (GASPS): First comparisons with a large grid of models

The Herschel GASPS key program is a survey of the gas phase of protoplanetary discs, targeting 240 objects which cover a large range of ages, spectral types, and disc properties. To interpret this large quantity of data and initiate self-consistent analyses of the gas and dust properties of protoplanetary discs, we have combined the capabilities of the radiative transfer code MCFOST with the gas thermal balance and chemistry code ProDiMo to compute a grid of ≈300  000 disc models (DENT). We present a comparison of the first Herschel/GASPS line and continuum data with the predictions from the DENT grid of models. Our objective is to test some of the main trends already identified in the DENT grid, as well as to define better empirical diagnostics to estimate the total gas mass of protoplanetary discs. Photospheric UV radiation appears to be the dominant gas-heating mechanism for Herbig stars, whereas UV excess and/or X-rays emission dominates for T Tauri stars. The DENT grid reveals the complexity in the analysis of far-IR lines and the difficulty to invert these observations into physical quantities. The combination of Herschel line observations with continuum data and/or with rotational lines in the (sub-)millimetre regime, in particular CO lines, is required for a detailed characterisation of the physical and chemical properties of circumstellar discs

Solving the kilo-second QPO problem of the intermediate polar GK Persei

We detect the likely optical counterpart to previously reported X-ray QPOs in spectrophotometry of the intermediate polar GK Persei during the 1996 dwarf nova outburst. The characteristic timescales range between 4000--6000 s. Although the QPOs are an order of magnitude longer than those detected in the other dwarf novae we show that a new QPO model is not required to explain the long timescale observed. We demonstrate that the observations are consistent with oscillations being the result of normal-timescale QPOs beating with the spin period of the white dwarf. We determine the spectral class of the companion to be consistent with its quiescent classification and find no significant evidence for irradiation over its inner face. We detect the white dwarf spin period in line fluxes, V/R ratios and Doppler-broadened emission profiles.Comment: 14 pages, 11 figures. Accepted for publication in MNRA

Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide

Auxiliary-field quantum Monte Carlo (AFQMC) has repeatedly demonstrated itself as one of the most accurate quantum many-body methods, capable of simulating both real and model systems. In this article we investigate the application of AFQMC to realistic strongly correlated materials in periodic Gaussian basis sets. Using nickel oxide (NiO) as an example, we investigate the importance of finite size effects and basis set errors on the structural properties of the correlated solid. We provide benchmark calculations for NiO and compare our results to both experiment measurements and existing theoretical methods. (LLNL-JRNL-752156)Comment: 10 pages, 5 figures, 1 tabl