Two exchange-correlation functionals compared for first-principles liquid water

The first-principles description of liquid water using ab initio molecular dynamics (AIMD) based on Density Functional theory (DFT) has recently been found to require long equilibration times, giving too low diffusivities and a clear over-structuring of the liquid. In the light of these findings we compare here the room-temperature description offered by two different exchange correlation functionals: BLYP, the most popular for liquid water so far, and RPBE, a revision of the widely used PBE. We find for RPBE a less structured liquid with radial distribution functions closer to the experimental ones than the ones of BLYP. The diffusivity obtained with RPBE for heavy water is still 20% lower than the corresponding experimental value, but it represents a substantial improvement on the BLYP value, one order of magnitude lower than experiment. These characteristics and the hydrogen-bond (HB) network imperfection point to an effective temperature ~3% lower than the actual simulation temperature for the RPBE liquid, as compared with BLYP's ~17% deviation. The too long O--O average nearest-neighbor distance observed points to an excessively weak HB, possibly compensating more fundamental errors in the DFT description.Comment: Jorunal reference adde

Optical response of two-dimensional few-electron concentric double quantum rings: A local-spin-density-functional theory study

We have investigated the dipole charge- and spin-density response of few-electron two-dimensional concentric nanorings as a function of the intensity of a perpendicularly applied magnetic field. We show that the dipole response displays signatures associated with the localization of electron states in the inner and outer ring favored by the perpendicularly applied magnetic field. Electron localization produces a more fragmented spectrum due to the appearance of additional edge excitations in the inner and outer ring.Comment: To be published in Physical Review

Covariant density functional theory: The role of the pion

We investigate the role of the pion in Covariant Density Functional Theory. Starting from conventional Relativistic Mean Field (RMF) theory with a non-linear coupling of the $\sigma$-meson and without exchange terms we add pions with a pseudo-vector coupling to the nucleons in relativistic Hartree-Fock approximation. In order to take into account the change of the pion field in the nuclear medium the effective coupling constant of the pion is treated as a free parameter. It is found that the inclusion of the pion to this sort of density functionals does not destroy the overall description of the bulk properties by RMF. On the other hand, the non-central contribution of the pion (tensor coupling) does have effects on single particle energies and on binding energies of certain nuclei.Comment: 12 pages, 5 figure

On electrons and hydrogen-bond connectivity in liquid water

The network connectivity in liquid water is revised in terms of electronic signatures of hydrogen bonds (HBs) instead of geometric criteria, in view of recent X-ray absorption studies. The analysis is based on ab initio molecular-dynamics simulations at ambient conditions. Even if instantaneous thread-like structures are observed in the electronic network, they continuously reshape in oscillations reminiscent of the r and t modes in ice (tau~170 fs). However, two water molecules initially joint by a HB remain effectively bound over many periods regardless of its electronic signature.Comment: 4 pages, 4 figure

Exact solutions with AdS asymptotics of Einstein and Einstein-Maxwell gravity minimally coupled to a scalar field

We propose a general method for solving exactly the static field equations of Einstein and Einstein-Maxwell gravity minimally coupled to a scalar field. Our method starts from an ansatz for the scalar field profile, and determines, together with the metric functions, the corresponding form of the scalar self-interaction potential. Using this method we prove a new no-hair theorem about the existence of hairy black-hole and black-brane solutions and derive broad classes of static solutions with radial symmetry of the theory, which may play an important role in applications of the AdS/CFT correspondence to condensed matter and strongly coupled QFTs. These solutions include: 1) four- or generic $(d+2)$-dimensional solutions with planar, spherical or hyperbolic horizon topology; 2) solutions with AdS, domain wall and Lifshitz asymptotics; 3) solutions interpolating between an AdS spacetime in the asymptotic region and a domain wall or conformal Lifshitz spacetime in the near-horizon region.Comment: Some references adde

Time-restricted feeding delays the emergence of the age-associated, neoplastic-prone tissue landscape

Aging increases the risk of cancer partly through alterations in the tissue microenvironment. Time-restricted feeding (TRF) is being proposed as an effective strategy to delay biological aging. In the present studies, we assessed the effect of long-term exposure to TRF on the emergence of the age-associated, neoplastic-prone tissue landscape. Animals were exposed to either ad libitum feeding (ALF) or TRF for 18 months and then transplanted with hepatocytes isolated from pre-neoplastic nodules. Both groups were continued ALF and the growth of transplanted cells was evaluated 3 months later. A significant decrease in frequency of larger size clusters of pre-neoplastic hepatocytes was seen in TRF-exposed group compared to controls. Furthermore, TRF modified several parameters related to both liver and systemic aging towards the persistence of a younger phenotype, including a decrease in liver cell senescence, diminished fat accumulation and up-regulation of SIRT1 in the liver, down-regulation of plasma IGF-1, decreased levels of plasma lipoproteins and up-regulation of hippocampal brain-derived growth factor (BDNF).These results indicate that TRF was able to delay the onset of the neoplastic-prone tissue landscape typical of aging. To our knowledge, this is the first investigation to describe a direct beneficial effect of TRF on early phases of carcinogenesis

Frequency up- and down-conversions in two-mode cavity quantum electrodynamics

In this letter we present a scheme for the implementation of frequency up- and down-conversion operations in two-mode cavity quantum electrodynamics (QED). This protocol for engineering bilinear two-mode interactions could enlarge perspectives for quantum information manipulation and also be employed for fundamental tests of quantum theory in cavity QED. As an application we show how to generate a two-mode squeezed state in cavity QED (the original entangled state of Einstein-Podolsky-Rosen)

Density, structure and dynamics of water: the effect of Van der Waals interactions

It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement with experiment only if artificially high temperatures are used in the simulations. The equilibrium density, at normal conditions, of DFT water has been recently shown by Schmidt et al. [J. Phys. chem. B, 113, 11959 (2009)] to be underestimated by different GGA functionals for exchange and correlation, and corrected by the addition of interatomic pair potentials to describe van derWaals (vdW) interactions. In this contribution we present a DFTAIMD study of liquid water using several GGA functionals as well as the van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401(2004)]. As expected, we find that the density of water is grossly underestimated by GGA functionals. When a vdW-DF is used, the density improves drastically and the experimental diffusivity is reproduced without the need of thermal corrections. We analyze the origin of the density differences between all the functionals. We show that the vdW-DF increases the population of non-H-bonded interstitial sites, at distances between the first and second coordination shells. However, it excessively weakens the H-bond network, collapsing the second coordination shell. This structural problem is partially associated to the choice of GGA exchange in the vdW-DF. We show that a different choice for the exchange functional is enough to achieve an overall improvement both in structure and diffusivity.Comment: 11 pages, 9 figures, submitted. Revised versio

The 3.3 micron emission feature: Map of the galactic disk, 10 deg less than 1 less than 35 deg, - 6 deg less than b less than 6 deg

The 3.3 micron aromatic feature has been detected in the diffuse galactic emission with the AROME balloon-borne instrument. The results are presented in the form of an map of the 3.3 micron feature's intensity. The AROME instrument consists in a Cassegrain telescope with wobbling secondary mirrors and a liquid/solid nitrogen cooled photometer. The instrumental output is modified by the impulse response of the system. So the galactic surface brightness was restored in Fourier space by an inverse optimal filtering. The map of the feature's intensity is presented for a region of galactic coordinates. All the known H II giant molecular cloud complexes are visible in the 3.3 micron feature emission showing a good correlation with the infrared dust emission