3,794 research outputs found
Correlated ab-initio calculations for ground-state properties of II-VI semiconductors
Correlated ab-initio ground-state calculations, using relativistic
energy-consistent pseudopotentials, are performed for six II-VI semiconductors.
Valence () correlations are evaluated using the coupled cluster approach
with single and double excitations. An incremental scheme is applied based on
correlation contributions of localized bond orbitals and of pairs and triples
of such bonds. In view of the high polarity of the bonds in II-VI compounds, we
examine both, ionic and covalent embedding schemes for the calculation of
individual bond increments. Also, a partitioning of the correlation energy
according to local ionic increments is tested. Core-valence ()
correlation effects are taken into account via a core-polarization potential.
Combining the results at the correlated level with corresponding Hartree-Fock
data we recover about 94% of the experimental cohesive energies; lattice
constants are accurate to \sim 1%; bulk moduli are on average 10% too large
compared with experiment.Comment: 10 pages, twocolumn, RevTex, 3 figures, accepted Phys. Rev.
Influence of electron correlations on ground-state properties of III-V semiconductors
Lattice constants and bulk moduli of eleven cubic III-V semiconductors are
calculated using an ab initio scheme. Correlation contributions of the valence
electrons, in particular, are determined using increments for localized bonds
and for pairs and triples of such bonds; individual increments, in turn, are
evaluated using the coupled cluster approach with single and double
excitations. Core-valence correlation is taken into account by means of a core
polarization potential. Combining the results at the correlated level with
corresponding Hartree-Fock data, we obtain lattice constants which agree with
experiment within an average error of -0.2%; bulk moduli are accurate to +4%.
We discuss in detail the influence of the various correlation contributions on
lattice constants and bulk moduli.Comment: 4 pages, Latex, no figures, Phys. Rev. B, accepte
Electron correlations for ground state properties of group IV semiconductors
Valence energies for crystalline C, Si, Ge, and Sn with diamond structure
have been determined using an ab-initio approach based on information from
cluster calculations. Correlation contributions, in particular, have been
evaluated in the coupled electron pair approximation (CEPA), by means of
increments obtained for localized bond orbitals and for pairs and triples of
such bonds. Combining these results with corresponding Hartree-Fock (HF) data,
we recover about 95 % of the experimental cohesive energies. Lattice constants
are overestimated at the HF level by about 1.5 %; correlation effects reduce
these deviations to values which are within the error bounds of this method. A
similar behavior is found for the bulk modulus: the HF values which are
significantly too high are reduced by correlation effects to about 97 % of the
experimental values.Comment: 22 pages, latex, 2 figure
Non-ancient solution of the Ricci flow
For any complete noncompact Khler manifold with nonnegative and
bounded holomorphic bisectional curvature,we provide the necessary and
sufficient condition for non-ancient solution to the Ricci flow in this paper.Comment: seven pages, latex fil
489 ANAPHYLATOXINE RECEPTORS AND COMPLEMENT REGULATORY PROTEINS IN TENDON: INTERRELATION WITH IMMUNOREGULATORY CYTOKINES
Production of three-body Efimov molecules in an optical lattice
We study the possibility of associating meta-stable Efimov trimers from three
free Bose atoms in a tight trap realised, for instance, via an optical lattice
site or a microchip. The suggested scheme for the production of these molecules
is based on magnetically tunable Feshbach resonances and takes advantage of the
Efimov effect in three-body energy spectra. Our predictions on the energy
levels and wave functions of three pairwise interacting 85Rb atoms rely upon
exact solutions of the Faddeev equations and include the tightly confining
potential of an isotropic harmonic atom trap. The magnetic field dependence of
these energy levels indicates that it is the lowest energetic Efimov trimer
state that can be associated in an adiabatic sweep of the field strength. We
show that the binding energies and spatial extents of the trimer molecules
produced are comparable, in their magnitudes, to those of the associated
diatomic Feshbach molecule. The three-body molecular state follows Efimov's
scenario when the pairwise attraction of the atoms is strengthened by tuning
the magnetic field strength.Comment: 21 pages, 8 figures (final version
Correlation effects in ionic crystals: I. The cohesive energy of MgO
High-level quantum-chemical calculations, using the coupled-cluster approach
and extended one-particle basis sets, have been performed for (Mg2+)n (O2-)m
clusters embedded in a Madelung potential. The results of these calculations
are used for setting up an incremental expansion for the correlation energy of
bulk MgO. This way, 96% of the experimental cohesive energy of the MgO crystal
is recovered. It is shown that only 60% of the correlation contribution to the
cohesive energy is of intra-ionic origin, the remaining part being caused by
van der Waals-like inter-ionic excitations.Comment: LaTeX, 20 pages, no figure
Correlation effects in MgO and CaO: Cohesive energies and lattice constants
A recently proposed computational scheme based on local increments has been
applied to the calculation of correlation contributions to the cohesive energy
of the CaO crystal. Using ab-initio quantum chemical methods for evaluating
individual increments, we obtain 80% of the difference between the experimental
and Hartree-Fock cohesive energies. Lattice constants corrected for correlation
effects deviate by less than 1% from experimental values, in the case of MgO
and CaO.Comment: LaTeX, 4 figure
Threonine utilization is high in the intestine of piglets
The whole-body threonine requirement in parenterally fed piglets is
substantially lower than that in enterally fed piglets, indicating that
enteral nutrition induces intestinal processes in demand of threonine. We
hypothesized that the percentage of threonine utilization for oxidation
and intestinal protein synthesis by the portal-drained viscera (PDV)
increases when dietary protein intake is reduced. Piglets (n = 18)
received isocaloric normal or protein-restricted diets. After 7 h of
enteral feeding, total threonine utilization, incorporation into
intestinal tissue, and oxidation by the PDV, were determined with stable
isotope methodology [U-(13)C threonine infusion]. Although the absolute
amount of systemic and dietary threonine utilized by the PDV was reduced
in protein-restricted piglets, the percentage of dietary threonine intake
utilized by the PDV did not differ between groups (normal protein 91% vs.
low protein 85%). The incorporation of dietary threonine into the proximal
jejunum was significantly different compared with the other intestinal
segments. Dietary, rather than systemic threonine was preferentially
utilized for protein synthesis in the small intestinal mucosa in piglets
that consumed the normal protein diet (P < 0.05). Threonine oxidation by
the PDV was limited during normal protein feeding. In protein-restricted
pigs, half of the total whole-body oxidation occurred in the PDV. We
conclude that, in vivo, the PDV have a high obligatory visceral
requirement for threonine. The high rate of intestinal threonine
utilization is due mainly to incorporation into mucosal protein
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