Combining Density Functional Theory and Density Matrix Functional Theory

We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density functional with a long-range density-matrix functional. The short-range density functional is approximated by the short-range version of the Perdew-Burke-Ernzerhof functional (srPBE). The long-range density-matrix functional is approximated by the long-range version of the Buijse-Baerends functional (lrBB). The obtained srPBE+lrBB method accurately describes both static and dynamic electron correlation at a computational cost similar to that of standard density-functional approximations. This is shown for the dissociation curves of the H$_{2}$, LiH, BH and HF molecules.Comment: 4 pages, 5 figure

Controllable spiking patterns in long-wavelength VCSELs for neuromorphic photonics systems

Multiple controllable spiking patterns are obtained in a 1310 nm Vertical Cavity Surface Emitting Laser (VCSEL) in response to induced perturbations and for two different cases of polarized optical injection, namely parallel and orthogonal. Achievement of reproducible spiking responses in VCSELs operating at the telecom wavelengths offers great promise for future uses of these devices in ultrafast neuromorphic photonic systems for non-traditional computing applications.Comment: 10 pages, 6 figures, journal submissio

On the structure of the ergosurface of Pomeransky-Senkov black rings

We study the properties of the ergosurface of the Pomeransky-Senkov black rings, and show that it splits into an "inner"' and an "outer" region. As for the singular set, the topology of the "outer ergosurface" depends upon the value of parameters.Comment: 14 pages, 1 figur

Approaching Chemical Accuracy with Quantum Monte Carlo

A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction formed from Hartree-Fock orbitals. With the largest basis set, the mean absolute deviation from experimental atomization energies for the G2 set is 3.0 kcal/mol. Optimizing the orbitals within variational Monte Carlo improves the agreement between diffusion Monte Carlo and experiment, reducing the mean absolute deviation to 2.1 kcal/mol. Moving beyond a single determinant Slater-Jastrow trial wavefunction, diffusion Monte Carlo with a small complete active space Slater-Jastrow trial wavefunction results in near chemical accuracy. In this case, the mean absolute deviation from experimental atomization energies is 1.2 kcal/mol. It is shown from calculations on systems containing phosphorus that the accuracy can be further improved by employing a larger active space.Comment: 6 pages, 5 figure

Compact and Flexible Basis Functions for Quantum Monte Carlo Calculations

Molecular calculations in quantum Monte Carlo frequently employ a mixed basis consisting of contracted and primitive Gaussian functions. While standard basis sets of varying size and accuracy are available in the literature, we demonstrate that reoptimizing the primitive function exponents within quantum Monte Carlo yields more compact basis sets for a given accuracy. Particularly large gains are achieved for highly excited states. For calculations requiring non-diverging pseudopotentials, we introduce Gauss-Slater basis functions that behave as Gaussians at short distances and Slaters at long distances. These basis functions further improve the energy and fluctuations of the local energy for a given basis size. Gains achieved by exponent optimization and Gauss-Slater basis use are exemplified by calculations for the ground state of carbon, the lowest lying excited states of carbon with $^5S^o$, $^3P^o$, $^1D^o$, $^3F^o$ symmetries, carbon dimer, and naphthalene. Basis size reduction enables quantum Monte Carlo treatment of larger molecules at high accuracy.Comment: 8 Pages, 2 Figures, 9 Table

Baroclinic Vorticity Production in Protoplanetary Disks; Part I: Vortex Formation

The formation of vortices in protoplanetary disks is explored via pseudo-spectral numerical simulations of an anelastic-gas model. This model is a coupled set of equations for vorticity and temperature in two dimensions which includes baroclinic vorticity production and radiative cooling. Vortex formation is unambiguously shown to be caused by baroclinicity because (1) these simulations have zero initial perturbation vorticity and a nonzero initial temperature distribution; and (2) turning off the baroclinic term halts vortex formation, as shown by an immediate drop in kinetic energy and vorticity. Vortex strength increases with: larger background temperature gradients; warmer background temperatures; larger initial temperature perturbations; higher Reynolds number; and higher resolution. In the simulations presented here vortices form when the background temperatures are $\sim 200K$ and vary radially as $r^{-0.25}$, the initial vorticity perturbations are zero, the initial temperature perturbations are 5% of the background, and the Reynolds number is $10^9$. A sensitivity study consisting of 74 simulations showed that as resolution and Reynolds number increase, vortices can form with smaller initial temperature perturbations, lower background temperatures, and smaller background temperature gradients. For the parameter ranges of these simulations, the disk is shown to be convectively stable by the Solberg-H{\o}iland criteria.Comment: Originally submitted to The Astrophysical Journal April 3, 2006; resubmitted November 3, 2006; accepted Dec 5, 200

A comparison between different cycle decompositions for Metropolis dynamics

In the last decades the problem of metastability has been attacked on rigorous grounds via many different approaches and techniques which are briefly reviewed in this paper. It is then useful to understand connections between different point of views. In view of this we consider irreducible, aperiodic and reversible Markov chains with exponentially small transition probabilities in the framework of Metropolis dynamics. We compare two different cycle decompositions and prove their equivalence

Sleep quality influences subsequent motor skill acquisition

While the influence of sleep on motor memory consolidation has been extensively investigated, its relation to initial skill acquisition is less well understood. The purpose of the present study was to investigate the influence of sleep quality and quantity on subsequent motor skill acquisition in young adults without sleep disorders. Fifty-five healthy adults (mean age = 23.8 years; 34 women) wore actigraph wristbands for 4 nights, which provided data on sleep patterns before the experiment, and then returned to the laboratory to engage in a motor sequence learning task (explicit 5-item finger sequence tapping task). Indicators of sleep quality and quantity were then regressed on a measure of motor skill acquisition (Gains Within Training, GWT). Wake After Sleep Onset (WASO; i.e., the total amount of time the participants spent awake after falling asleep) was significantly and negatively related to GWT. This effect was not because of general arousal level, which was measured immediately before the motor task. Conversely, there was no relationship between GWT and sleep duration or self-reported sleep quality. These results indicate that sleep quality, as assessed by WASO and objectively measured with actigraphy before the motor task, significantly impacts motor skill acquisition in young healthy adults without sleep disorders. (PsycINFO Database Record. (c) 2016 APA, all rights reserved).Accepted manuscrip