821 research outputs found
Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
We present an efficient implementation of the van der Waals density
functional of Dion et al [Phys. Rev. Lett. 92, 246401 (2004)], which expresses
the nonlocal correlation energy as a double spacial integral. We factorize the
integration kernel and use fast Fourier transforms to evaluate the
selfconsistent potential, total energy, and atomic forces, in N log(N)
operations. The resulting overhead in total computational cost, over semilocal
functionals, is very moderate for medium and large systems. We apply the method
to calculate the binding energies and the barriers for relative translation and
rotation in double-wall carbon nanotubes.Comment: 4 pages, 1 figure, 1 tabl
Optimal Fourier filtering of a function that is strictly confined within a sphere
We present an alternative method to filter a distribution, that is strictly
confined within a sphere of given radius , so that its Fourier transform
is optimally confined within another sphere of radius .
In electronic structure methods, it can be used to generate optimized
pseudopotentials, pseudocore charge distributions, and pseudo atomic orbital
basis sets.Comment: 3 pages, 2 figure
Energetics and dynamics of H adsorbed in a nanoporous material at low temperature
Molecular hydrogen adsorption in a nanoporous metal organic framework
structure (MOF-74) was studied via van der Waals density-functional
calculations. The primary and secondary binding sites for H were confirmed.
The low-lying rotational and translational energy levels were calculated, based
on the orientation and position dependent potential energy surface at the two
binding sites. A consistent picture is obtained between the calculated
rotational-translational transitions for different H loadings and those
measured by inelastic neutron scattering exciting the singlet to triplet (para
to ortho) transition in H. The H binding energy after zero point energy
correction due to the rotational and translational motions is predicted to be
100 meV in good agreement with the experimental value of 90 meV.Comment: 5 pagers, 4 figures. added reference
Magnetism of two-dimensional defects in Pd: stacking faults, twin boundaries and surfaces
Careful first-principles density functional calculations reveal the
importance of hexagonal versus cubic stacking of closed packed planes of Pd as
far as local magnetic properties are concerned. We find that, contrary to the
stable face centered cubic phase, which is paramagnetic, the hexagonal
close-packed phase of Pd is ferromagnetic with a magnetic moment of 0.35
/atom. Our results show that two-dimensional defects with local hcp
stacking, like twin boundaries and stacking faults, in the otherwise fcc Pd
structure, increase the magnetic susceptibility. The (111) surface also
increases the magnetic susceptibility and it becomes ferromagnetic in
combination with an individual stacking fault or twin boundary close to it. On
the contrary, we find that the (100) surface decreases the tendency to
ferromagnetism. The results are consistent with the magnetic moment recently
observed in small Pd nanoparticles, with a large surface area and a high
concentration of two-dimensional stacking defects.Comment: 8 pages, 10 figure
Transfusión según cifras de hemoglobina o de acuerdo con objetivos terapéuticos
La transfusión de sangre alogénica y la anemia se han relacionado con peores resultados clÃnicos en diferentes poblaciones de pacientes quirúrgicos. En la actualidad, esta afirmación sigue siendo un tema de debate porque está por afirmar si la anemia es un factor de riesgo independiente de peor pronóstico..
Optimal finite-range atomic basis sets for liquid water and ice.
Finite-range numerical atomic orbitals are the basis functions of choice for several first principles methods, due to their flexibility and scalability. Generating and testing such basis sets, however, remains a significant challenge for the end user. We discuss these issues and present a new scheme for generating improved polarization orbitals of finite range. We then develop a series of high-accuracy basis sets for the water molecule, and report on their performance in describing the monomer and dimer, two phases of ice, and liquid water at ambient and high density. The tests are performed by comparison with plane-wave calculations, and show the atomic orbital basis sets to exhibit an excellent level of transferability and consistency. The highest-order bases (quadruple-ζ) are shown to give accuracies comparable to a plane-wave kinetic energy cutoff of at least ~1000 eV for quantities such as energy differences and ionic forces, as well as achieving significantly greater accuracies for total energies and absolute pressures
Sexually Selected Egg Coloration in Spotless Starlings
It has been recently proposed that the blue-green coloration in eggs of many avian species may constitute a sexually selected female signal. Blue-green color intensity would reflect the physiological condition of females, and hence it might also affect the allocation of male parental care. In this study, we use three different experimental approaches to explore the importance of sexual selection on blue-green egg coloration of spotless starling (Sturnus unicolor) eggs. First, experimental deterioration of female body condition (by means of wing feather removal) negatively affected the intensity of blue-green egg coloration. Second, blue-green color intensity of artificial model eggs had a significant positive influence on paternal feeding effort. Finally, we found a negative relationship between the effect of experimental food supply on nestling immunocompetence and the intensity of blue-green coloration of eggs, suggesting that egg color predicts nutritional conditions that nestlings will experience during development. All these results taken together strongly support a role of sexual selection in the blue-green coloration of spotless starling eggs.This research was funded by the Spanish Ministry of Education and Science and the Fondo Europeo de Desarrollo Regional (FEDER; CGL2004-01777/BOS).Peer reviewe
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