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

Langlands duality for finite-dimensional representations of quantum affine algebras

We describe a correspondence (or duality) between the q-characters of finite-dimensional representations of a quantum affine algebra and its Langlands dual in the spirit of q-alg/9708006 and 0809.4453. We prove this duality for the Kirillov-Reshetikhin modules and their irreducible tensor products. In the course of the proof we introduce and construct "interpolating (q,t)-characters" depending on two parameters which interpolate between the q-characters of a quantum affine algebra and its Langlands dual.Comment: 40 pages; several results and comments added. Accepted for publication in Letters in Mathematical Physic

Dressing Symmetries of Holomorphic BF Theories

We consider holomorphic BF theories, their solutions and symmetries. The equivalence of Cech and Dolbeault descriptions of holomorphic bundles is used to develop a method for calculating hidden (nonlocal) symmetries of holomorphic BF theories. A special cohomological symmetry group and its action on the solution space are described.Comment: 14 pages, LaTeX2

Enhancement of kinetic energy fluctuations due to expansion

Global equilibrium fragmentation inside a freeze out constraining volume is a working hypothesis widely used in nuclear fragmentation statistical models. In the framework of classical Lennard Jones molecular dynamics, we study how the relaxation of the fixed volume constraint affects the posterior evolution of microscopic correlations, and how a non-confined fragmentation scenario is established. A study of the dynamical evolution of the relative kinetic energy fluctuations was also performed. We found that asymptotic measurements of such observable can be related to the number of decaying channels available to the system at fragmentation time.Comment: 6 pages, 4 figure

Crossover in the Slow Decay of Dynamic Correlations in the Lorentz Model

The long-time behavior of transport coefficients in a model for spatially heterogeneous media in two and three dimensions is investigated by Molecular Dynamics simulations. The behavior of the velocity auto-correlation function is rationalized in terms of a competition of the critical relaxation due to the underlying percolation transition and the hydrodynamic power-law anomalies. In two dimensions and in the absence of a diffusive mode, another power law anomaly due to trapping is found with an exponent -3 instead of -2. Further, the logarithmic divergence of the Burnett coefficient is corroborated in the dilute limit; at finite density, however, it is dominated by stronger divergences.Comment: Full-length paragraph added that exemplifies the relevance for dense fluids and makes a connection to recently observed, novel long-time tails in a hard-sphere flui

The 3-graviton vertex function in thermal quantum gravity

The high temperature limit of the 3-graviton vertex function is studied in thermal quantum gravity, to one loop order. The leading ($T^4$) contributions arising from internal gravitons are calculated and shown to be twice the ones associated with internal scalar particles, in correspondence with the two helicity states of the graviton. The gauge invariance of this result follows in consequence of the Ward and Weyl identities obeyed by the thermal loops, which are verified explicitly.Comment: 19 pages, plain TeX, IFUSP/P-100

WavePacket: A Matlab package for numerical quantum dynamics. III: Quantum-classical simulations and surface hopping trajectories

WavePacket is an open-source program package for numerical simulations in quantum dynamics. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] and Part II [Comp. Phys. Comm. 228, 229-244 (2018)] which dealt with quantum dynamics of closed and open systems, respectively, the present Part III adds fully classical and mixed quantum-classical propagations to WavePacket. In those simulations classical phase-space densities are sampled by trajectories which follow (diabatic or adiabatic) potential energy surfaces. In the vicinity of (genuine or avoided) intersections of those surfaces trajectories may switch between surfaces. To model these transitions, two classes of stochastic algorithms have been implemented: (1) J. C. Tully's fewest switches surface hopping and (2) Landau-Zener based single switch surface hopping. The latter one offers the advantage of being based on adiabatic energy gaps only, thus not requiring non-adiabatic coupling information any more. The present work describes the MATLAB version of WavePacket 6.0.2 which is essentially an object-oriented rewrite of previous versions, allowing to perform fully classical, quantum-classical and quantum-mechanical simulations on an equal footing, i.e., for the same physical system described by the same WavePacket input. The software package is hosted and further developed at the Sourceforge platform, where also extensive Wiki-documentation as well as numerous worked-out demonstration examples with animated graphics are available

The graviton self-energy in thermal quantum gravity

We show generally that in thermal gravity, the one-particle irreducible 2-point function depends on the choice of the basic graviton fields. We derive the relevant properties of a physical graviton self-energy, which is independent of the parametrization of the graviton field. An explicit expression for the graviton self-energy at high-temperature is given to one-loop order.Comment: 13 pages, 2 figure

Noro-Frenkel scaling in short-range square well: A Potential Energy Landscape study

We study the statistical properties of the potential energy landscape of a system of particles interacting via a very short-range square-well potential (of depth $-u_0$), as a function of the range of attraction $\Delta$ to provide thermodynamic insights of the Noro and Frenkel [ M.G. Noro and D. Frenkel, J.Chem.Phys. {\bf 113}, 2941 (2000)] scaling. We exactly evaluate the basin free energy and show that it can be separated into a {\it vibrational} ($\Delta$-dependent) and a {\it floppy} ($\Delta$-independent) component. We also show that the partition function is a function of $\Delta e^{\beta u_o}$, explaining the equivalence of the thermodynamics for systems characterized by the same second virial coefficient. An outcome of our approach is the possibility of counting the number of floppy modes (and their entropy).Comment: 4 pages, 4 figures accepted for publication on PR

Thermalization of an anisotropic granular particle

We investigate the dynamics of a needle in a two-dimensional bath composed of thermalized point particles. Collisions between the needle and points are inelastic and characterized by a normal restitution coefficient $\alpha<1$. By using the Enskog-Boltzmann equation, we obtain analytical expressions for the translational and rotational granular temperatures of the needle and show that these are, in general, different from the bath temperature. The translational temperature always exceeds the rotational one, though the difference decreases with increasing moment of inertia. The predictions of the theory are in very good agreement with numerical simulations of the model.Comment: 7 pages, 6 Figures, submitted to PRE. Revised version (Fig1, Fig5 and Fig6 corrected + minor typos