626 research outputs found
Determination of a Wave Function Functional
In this paper we propose the idea of expanding the space of variations in
standard variational calculations for the energy by considering the wave
function to be a functional of a set of functions , rather than a function. In this manner a greater flexibility to
the structure of the wave function is achieved. A constrained search in a
subspace over all functions such that the wave function functional
satisfies a constraint such as normalization or the Fermi-Coulomb
hole charge sum rule, or the requirement that it lead to a physical observable
such as the density, diamagnetic susceptibility, etc. is then performed. A
rigorous upper bound to the energy is subsequently obtained by variational
minimization with respect to the parameters in the approximate wave function
functional. Hence, the terminology, the constrained-search variational method.
The \emph{rigorous} construction of such a constrained-search--variational wave
function functional is demonstrated by example of the ground state of the
Helium atom.Comment: 10 pages, 2 figures, changes made, references adde
Analysis of OPM potentials for multiplet states of 3d transition metal atoms
We apply the optimized effective potential method (OPM) to the multiplet
energies of the 3d transition metal atoms, where the orbital dependence of
the energy functional with respect to orbital wave function is the
single-configuration HF form. We find that the calculated OPM exchange
potential can be represented by the following two forms. Firstly, the
difference between OPM exchange potentials of the multiplet states can be
approximated by the linear combination of the potentials derived from the
Slater integrals and for the average
energy of the configuration. Secondly, the OPM exchange potential can be
expressed as the linear combination of the OPM exchange potentials of the
single determinants.Comment: 15 pages, 6 figures, to be published in J. Phys.
Emission lines from rotating proto-stellar jets with variable velocity profiles. I. Three-dimensional numerical simulation of the non-magnetic case
Using the Yguazu-a three-dimensional hydrodynamic code, we have computed a
set of numerical simulations of heavy, supersonic, radiatively cooling jets
including variabilities in both the ejection direction (precession) and the jet
velocity (intermittence). In order to investigate the effects of jet rotation
on the shape of the line profiles, we also introduce an initial toroidal
rotation velocity profile, in agreement with some recent observational evidence
found in jets from T Tauri stars which seems to support the presence of a
rotation velocity pattern inside the jet beam, near the jet production region.
Since the Yguazu-a code includes an atomic/ionic network, we are able to
compute the emission coefficients for several emission lines, and we generate
line profiles for the H, [O I]6300, [S II]6716 and [N II]6548 lines. Using
initial parameters that are suitable for the DG Tau microjet, we show that the
computed radial velocity shift for the medium-velocity component of the line
profile as a function of distance from the jet axis is strikingly similar for
rotating and non-rotating jet models. These findings lead us to put forward
some caveats on the interpretation of the observed radial velocity distribution
from a few outflows from young stellar objects, and we claim that these data
should not be directly used as a doubtless confirmation of the
magnetocentrifugal wind acceleration models.Comment: 15 pages, 8 figures. Accepted to publication in Astronomy and
Astrophysic
Deoxyfluorination tunes the aggregation of cellulose and chitin oligosaccharides and highlights the role of specific hydroxyl groups in the crystallization process
Cellulose and chitin are abundant structural polysaccharides exploited by nature in a large number of applications thanks to their crystallinity. Chemical modifications are commonly employed to tune polysaccharide physical and mechanical properties, but generate heterogeneous mixtures. Thus, the effect of such modifications is not well understood at the molecular level. In this work, we examined how deoxyfluorination (site and pattern) impact the solubility and aggregation of well-defined cellulose and chitin oligomers. While deoxyfluorination increased solubility in water and lowered the crystallinity of cellulose oligomers, chitin was much less affected by the modification. The OH/F substitution also highlighted the role of specific hydroxyl groups in the crystallization process. This work provides guidelines for the design of cellulose- and chitin-based materials. A similar approach can be imagined to prepare cellulose and chitin analogues capable of withstanding enzymatic degradation
Cohesive properties of alkali halides
We calculate cohesive properties of LiF, NaF, KF, LiCl, NaCl, and KCl with
ab-initio quantum chemical methods. The coupled-cluster approach is used to
correct the Hartree-Fock crystal results for correlations and to systematically
improve cohesive energies, lattice constants and bulk moduli. After inclusion
of correlations, we recover 95-98 % of the total cohesive energies. The lattice
constants deviate from experiment by at most 1.1 %, bulk moduli by at most 8 %.
We also find good agreement for spectroscopic properties of the corresponding
diatomic molecules.Comment: LaTeX, 10 pages, 1 figure, accepted by Phys. Rev.
Parameterized optimized effective potential for atoms
The optimized effective potential equations for atoms have been solved by
parameterizing the potential. The expansion is tailored to fulfill the known
asymptotic behavior of the effective potential at both short and long
distances. Both single configuration and multi configuration trial wave
functions are implemented. Applications to several atomic systems are presented
improving previous works. The results here obtained are very close to those
calculated in either the Hartree-Fock and the multi configurational
Hartree-Fock framework.Comment: 8 pages, 3 figure
Modeling the high-energy emission in GRB 110721A and implications on the early multiwavelength and polarimetric observations
GRB 110721A was detected by the Gamma-ray Burst Monitor and the Large Area
Telescope (LAT) onboard the Fermi satellite and the Gamma-ray Burst Polarimeter
onboard the IKAROS solar mission. Previous analysis done of this burst showed:
i) a linear polarization signal with position angle stable () and high degree of , ii) an extreme peak
energy of a record-breaking at 152 MeV, and iii) a subdominant prompt
thermal component observed right after the onset of this burst. In this paper,
the LAT data around the reported position of GRB 110721A are analysed with the
most recent software and then, the LAT light curve above 100 MeV was obtained.
The LAT light curve is modelled in terms of adiabatic early-afterglow external
shocks when the outflow propagates into a stellar wind. Additionally, we
discuss the possible origins and also study the implications of the
early-afterglow external shocks on the extreme peak energy observed at 152
MeV, the polarization observations and the subdominant prompt thermal
component.Comment: 9 pages and one figure. Accepted for publication in Ap
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