The nature and strength of inter-layer binding in graphite

We computed the inter-layer bonding properties of graphite using an ab-initio many body theory. We carried out variational and diffusion quantum Monte Carlo calculations and found an equilibrium inter-layer binding energy in good agreement with most recent experiments. We also analyzed the behavior of the total energy as a function of interlayer separation at large distances comparing the results with the predictions of the random phase approximation.Comment: 5 pages; to appear in Phys. Rev. Let

Dielectric Response of Periodic Systems from Quantum Monte Carlo Calculations

We present a novel approach that allows to calculate the dielectric response of periodic systems in the quantum Monte Carlo formalism. We employ a many-body generalization for the electric enthalpy functional, where the coupling with the field is expressed via the Berry-phase formulation for the macroscopic polarization. A self-consistent local Hamiltonian then determines the ground-state wavefunction, allowing for accurate diffusion quantum Monte Carlo calculations where the polarization's fixed point is estimated from the average on an iterative sequence, sampled via forward-walking. This approach has been validated for the case of an isolated hydrogen atom, and then applied to a periodic system, to calculate the dielectric susceptibility of molecular-hydrogen chains. The results found are in excellent agreement with the best estimates obtained from the extrapolation of quantum-chemistry calculations.Comment: 5 page 2figure

The sutures in dentistry

In oral surgery, the last phase of a surgical operation is represented by the tissues suture, that allows the wound lips edges approximation and their stabilization, to promote haemostasis, to avoid the alimentary residues accumulation on the incision line and allow the first intention healing. A good suture avoids that the displacing forces generated by the muscular insertions, functional movements and by the external agents destabilize or cause the surgical wound deiscence. The purpose of this study was to re-examine the suture threads characteristics, properties and biological interactions evaluating the different studies published in literature results and conclusions. In conclusion, the authors recommended the use of the different suture threads on the dependence of the oral surgery operation type that must be performed, of the patient compliance and of the various suture materials physical and biocompatibility characteristics

Beryllium in turnoff stars of NGC6397: early Galaxy spallation, cosmochronology and cluster formation

We present the first detection of beryllium in two turnoff stars of the old, metal-poor globular cluster NGC 6397. The beryllium lines are clearly detected and we determine a mean beryllium abundance of log(Be/H)=-12.35 +/- 0.2. The beryllium abundance is very similar to that of field stars of similar Fe content. We interpret the beryllium abundance observed as the result of primary spallation of cosmic rays acting on a Galactic scale, showing that beryllium can be used as a powerful cosmochronometer for the first stellar generations. With this method, we estimate that the cluster formed 0.2-0.3 Gyr after the onset of star formation in the Galaxy, in excellent agreement with the age derived from main sequence fitting. From the same spectra we also find low O (noticeably different for the two stars) and high N abundances, suggesting that the original gas was enriched in CNO processed material. Our beryllium results, together with the N, O, and Li abundances, provide insights on the formation of this globular cluster, showing that any CNO processing of the gas must have occurred in the protocluster cloud before the formation of the stars we observe now. We encounter, however, difficulties in giving a fully consistent picture of the cluster formation, able to explain the complex overall abundance pattern.Comment: to appear in A&

Electron affinity of liquid water.

Understanding redox and photochemical reactions in aqueous environments requires a precise knowledge of the ionization potential and electron affinity of liquid water. The former has been measured, but not the latter. We predict the electron affinity of liquid water and of its surface from first principles, coupling path-integral molecular dynamics with ab initio potentials, and many-body perturbation theory. Our results for the surface (0.8 eV) agree well with recent pump-probe spectroscopy measurements on amorphous ice. Those for the bulk (0.1-0.3 eV) differ from several estimates adopted in the literature, which we critically revisit. We show that the ionization potential of the bulk and surface are almost identical; instead their electron affinities differ substantially, with the conduction band edge of the surface much deeper in energy than that of the bulk. We also discuss the significant impact of nuclear quantum effects on the fundamental gap and band edges of the liquid

Chemistry and kinematics of the pre-stellar core L1544: Constraints from H2D+

This paper explores the sensitivity of line profiles of H2D+, HCO+ and N2H+, observed towards the center of L1544, to various kinematic and chemical parameters. The total width of the H2D+ line can be matched by a static model and by models invoking ambipolar diffusion and gravitational collapse. The derived turbulent line width is b=0.15 km/s for the static case and <~ 0.05 km/s for the collapse case. However, line profiles of HC18O+ and N2H+ rule out the static solution. The double-peaked H2D+ line shape requires either infall speeds in the center that are much higher than predicted by ambipolar diffusion models, or a shell-type distribution of H2D+, as is the case for HCO+ and N2H+. At an offset of ~20 arcsec from the dust peak, the H2D+ abundance drops by a factor of ~5.Comment: four pages, two colour figures; to appear in The Dense Interstellar Medium in Galaxies, proceedings of the fourth Cologne-Bonn-Zermatt Symposium, Sept 22-26, 200

Total energy global optimizations using non orthogonal localized orbitals

An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground state energy, without being trapped at local minima. The present approach overcomes the multiple minima problem present within the original formulation of orbital based $O(N)$ methods; it therefore makes it possible to perform $O(N)$ calculations for an arbitrary system, without including any information about the system bonding properties in the construction of the input wavefunctions. Furthermore, while retaining the same computational cost as the original approach, our formulation allows one to improve the variational estimate of the ground state energy, and the energy conservation during a molecular dynamics run. Several numerical examples for surfaces, bulk systems and clusters are presented and discussed.Comment: 24 pages, RevTex file, 5 figures available upon reques