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

Quantum Monte Carlo Simulation of the High-Pressure Molecular-Atomic Crossover in Fluid Hydrogen

A first-order liquid-liquid phase transition in high-pressure hydrogen between molecular and atomic fluid phases has been predicted in computer simulations using ab initio molecular dynamics approaches. However, experiments indicate that molecular dissociation may occur through a continuous crossover rather than a first-order transition. Here we study the nature of molecular dissociation in fluid hydrogen using an alternative simulation technique in which electronic correlation is computed within quantum Monte Carlo, the so-called Coupled Electron Ion Monte Carlo (CEIMC) method. We find no evidence for a first-order liquid-liquid phase transition.Comment: 4 pages, 5 figures; content changed; accepted for publication in Phys. Rev. Let

Biological control networks suggest the use of biomimetic sets for combinatorial therapies

Cells are regulated by networks of controllers having many targets, and targets affected by many controllers, but these "many-to-many" combinatorial control systems are poorly understood. Here we analyze distinct cellular networks (transcription factors, microRNAs, and protein kinases) and a drug-target network. Certain network properties seem universal across systems and species, suggesting the existence of common control strategies in biology. The number of controllers is ~8% of targets and the density of links is 2.5% \pm 1.2%. Links per node are predominantly exponentially distributed, implying conservation of the average, which we explain using a mathematical model of robustness in control networks. These findings suggest that optimal pharmacological strategies may benefit from a similar, many-to-many combinatorial structure, and molecular tools are available to test this approach.Comment: 33 page

Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution

Numerical results based on an extended BPM algorithm indicate that, in Marcatili's lossless tapers and bends, through-flowing waves are drastically different from standing waves. The source of this surprising behavior is inherent in Maxwell's equations. Indeed, if the magnetic field is correctly derived from the electric one, and the Poynting vector is calculated, then the analytical results are reconciled with the numerical ones. Similar considerations are shown to apply to Gaussian beams in free space.Comment: 4 pages, figures include

OTOC, complexity and entropy in bi-partite systems

There is a remarkable interest in the study of Out-of-time ordered correlators (OTOCs) that goes from many body theory and high energy physics to quantum chaos. In this latter case there is a special focus on the comparison with the traditional measures of quantum complexity such as the spectral statistics, for example. The exponential growth has been verified for many paradigmatic maps and systems. But less is known for multi-partite cases. On the other hand the recently introduced Wigner separability entropy (WSE) and its classical counterpart (CSE) provide with a complexity measure that treats equally quantum and classical distributions in phase space. We have compared the behavior of these measures in a system consisting of two coupled and perturbed cat maps with different dynamics: double hyperbolic (HH), double elliptic (EE) and mixed (HE). In all cases, we have found that the OTOCs and the WSE have essentially the same behavior, providing with a complete characterization in generic bi-partite systems and at the same time revealing them as very good measures of quantum complexity for phase space distributions. Moreover, we establish a relation between both quantities by means of a recently proven theorem linking the second Renyi entropy and OTOCs.Comment: 6 pages, 5 figure

Quantum and classical complexity in coupled maps

We study a generic and paradigmatic two-degrees-of-freedom system consisting of two coupled perturbed cat maps with different types of dynamics. The Wigner separability entropy (WSE)—equivalent to the operator space entanglement entropy—and the classical separability entropy (CSE) are used as measures of complexity. For the case where both degrees of freedom are hyperbolic, the maps are classically ergodic and the WSE and the CSE behave similarly, growing to higher values than in the doubly elliptic case. However, when one map is elliptic and the other hyperbolic, the WSE reaches the same asymptotic value than that of the doubly hyperbolic case but at a much slower rate. The CSE only follows the WSE for a few map steps, revealing that classical dynamical features are not enough to explain complexity growth.Fil: Bergamasco, Pablo D.. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Carlo, Gabriel Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Rivas, Alejandro Mariano Fidel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentin