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 $\psi$ to be a functional of a set of functions $\chi: \psi = \psi[\chi]$, 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 $\chi$ such that the wave function functional $\psi[\chi]$ 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$^n$ 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 $F^2({\rm 3d,3d})$ and $F^4({\rm 3d,3d})$ 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

Design and implementation of the OFELIA FP7 facility: The European OpenFlow testbed

The growth of the Internet in terms of number of devices, the number of networks associated to each device and the mobility of devices and users makes the operation and management of the Internet network infrastructure a very complex challenge. In order to address this challenge, innovative solutions and ideas must be tested and evaluated in real network environments and not only based on simulations or laboratory setups. OFELIA is an European FP7 project and its main objective is to address the aforementioned challenge by building and operating a multi-layer, multi-technology and geographically distributed Future Internet testbed facility, where the network itself is precisely controlled and programmed by the experimenter using the emerging OpenFlow technology. This paper reports on the work done during the first half of the project, the lessons learned as well as the key advantages of the OFELIA facility for developing and testing new networking ideas. An overview on the challenges that have been faced on the design and implementation of the testbed facility is described, including the OFELIA Control Framework testbed management software. In addition, early operational experience of the facility since it was opened to the general public, providing five different testbeds or islands, is described