12,935 research outputs found
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 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
methods; it therefore makes it possible to perform 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
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