Quantum oscillations in the kinetic energy density: Gradient corrections from the Airy gas

We derive a closed form expression for the quantum corrections to the kinetic energy density (KED) in the Thomas-Fermi (TF) limit of a linear potential model system in three dimensions (the Airy gas). The universality of the expression is tested numerically in a number of three dimensional model systems: (i) jellium surfaces, (ii) hydrogen-like potentials, (iii) systems confined by an harmonic potential in one and (iv) all three dimensions, and (v) a system with a cosine potential (the Mathieu gas). Our results confirm that the usual gradient expansion of extended Thomas-Fermi theory (ETF) does not describe the quantum oscillations for systems that incorporate surface regions where the electron density drops off to zero. We find that the correction derived from the Airy gas is universally applicable to relevant spatial regions of systems of type (i), (ii), and (iv), but somewhat surprisingly not (iii). We discuss possible implications of our findings to the development of functionals for the kinetic energy density.Comment: 15 pages, 9 figure

On "the complete basis set limit" and plane-wave methods in first-principles simulations of water

Water structure, measured by the height of the first peak in oxygen-oxygen radial distributions, is converged with respect to plane-wave basis energy cutoffs for ab initio molecular dynamics simulations, confirming the reliability of plane-wave methods.Comment: 9 pages, 3 figure

Quantum molecular dynamics simulations for the nonmetal-to-metal transition in fluid helium

We have performed quantum molecular dynamics simulations for dense helium to study the nonmetal-to-metal transition at high pressures. We present new results for the equation of state and the Hugoniot curve in the warm dense matter region. The optical conductivity is calculated via the Kubo-Greenwood formula from which the dc conductivity is derived. The nonmetal-to-metal transition is identified at about 1 g/ccm. We compare with experimental results as well as with other theoretical approaches, especially with predictions of chemical models.Comment: 4 pages, 5 figure

Probing the interiors of the ice giants: Shock compression of water to 700 GPa and 3.8 g/ccm

Recently there has been tremendous increase in the number of identified extra-solar planetary systems. Our understanding of their formation is tied to exoplanet internal structure models, which rely upon equations of state of light elements and compounds like water. Here we present shock compression data for water with unprecedented accuracy that shows water equations of state commonly used in planetary modeling significantly overestimate the compressibility at conditions relevant to planetary interiors. Furthermore, we show its behavior at these conditions, including reflectivity and isentropic response, is well described by a recent first-principles based equation of state. These findings advocate this water model be used as the standard for modeling Neptune, Uranus, and "hot Neptune" exoplanets, and should improve our understanding of these types of planets.Comment: Accepted to Phys. Rev. Lett.; supplementary material attached including 2 figures and 2 tables; to view attachments, please download and extract the gzipped tar source file listed under "Other formats

Strain-Rate Frequency Superposition (SRFS) - A rheological probe of structural relaxation in soft materials

The rheological properties of soft materials often exhibit surprisingly universal linear and non-linear features. Here we show that these properties can be unified by considering the effect of the strain-rate amplitude on the structural relaxation of the material. We present a new form of oscillatory rheology, Strain-Rate Frequency Superposition (SRFS), where the strain-rate amplitude is fixed as the frequency is varied. We show that SRFS can isolate the response due to structural relaxation, even when it occurs at frequencies too low to be accessible with standard techniques.Comment: 4 pages, 4 figure

Back-reaction and effective acceleration in generic LTB dust models

We provide a thorough examination of the conditions for the existence of back-reaction and an "effective" acceleration (in the context of Buchert's averaging formalism) in regular generic spherically symmetric Lemaitre-Tolman-Bondi (LTB) dust models. By considering arbitrary spherical comoving domains, we verify rigorously the fulfillment of these conditions expressed in terms of suitable scalar variables that are evaluated at the boundary of every domain. Effective deceleration necessarily occurs in all domains in: (a) the asymptotic radial range of models converging to a FLRW background, (b) the asymptotic time range of non-vacuum hyperbolic models, (c) LTB self-similar solutions and (d) near a simultaneous big bang. Accelerating domains are proven to exist in the following scenarios: (i) central vacuum regions, (ii) central (non-vacuum) density voids, (iii) the intermediate radial range of models converging to a FLRW background, (iv) the asymptotic radial range of models converging to a Minkowski vacuum and (v) domains near and/or intersecting a non-simultaneous big bang. All these scenarios occur in hyperbolic models with negative averaged and local spatial curvature, though scenarios (iv) and (v) are also possible in low density regions of a class of elliptic models in which local spatial curvature is negative but its average is positive. Rough numerical estimates between -0.003 and -0.5 were found for the effective deceleration parameter. While the existence of accelerating domains cannot be ruled out in models converging to an Einstein de Sitter background and in domains undergoing gravitational collapse, the conditions for this are very restrictive. The results obtained may provide important theoretical clues on the effects of back-reaction and averaging in more general non-spherical models.Comment: Final version accepted for publication in Classical and Quantum Gravity. 47 pages in IOP LaTeX macros, 12 pdf figure