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.

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

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

Assessment of dry-aged beef from commercial aging locations across the United States

Modern dry-aging is a culinary-inspired practice that involves storing meat at refrigerated temperatures without protective packaging. The dry-aging process has been observed to create unique flavors. The objective of the current study was to survey commercial dry-aging facility environments and observe palatability differences related to consumer acceptance. Seventy-two bone-in beef strip loins (Institutional Meat Purchase Specification #175) were acquired. Strip loins were randomly assigned to each of ten commercial dry-aging facilities. Additionally, a set of strip loins were wet-aged at the University of Idaho meat laboratory. Strip loins were shipped overnight to respective aging locations and dry-aged for 45-days then returned overnight to the University of Idaho meat laboratory. Strip loins were fabricated into steaks, vacuum packaged, and then frozen until further analyzed. Commercial dry-aging facility cooler conditions were observed to be different (P 0.05) among treatment-locations. Consumer taste panels indicated a difference (P < 0.01) in acceptability (6.27–7.24), tenderness (6.65–7.54), and flavor (5.58–6.79) based on aging treatment-location. Overall, the findings indicate that conditions within individual dry-aging facilities aid in producing unique dry-aged beef flavors.Funded by the Idaho Beef Council. We gratefully acknowledge Idaho Beef Council’s financial support (AG3963

Effectiveness and tolerability of pegylated interferon alfa2b in combination with ribavirin for treatment of chronic hepatitis C: the PegIntrust study

Background and study aims : Large international clinical trials conducted in the past 5 years rapidly improved the treatment of chronic hepatitis C; however, it is unclear whether the advances seen in clinical trials are being paralleled by similar improvements in routine clinical practice. PegIntrust is a Belgian community based trial evaluating the sustained virological response. Patients and Methods : Observational study of 219 patients receiving pegylated interferon alfa-2b (1.5 μg/kg/wk) and weight-based ribavirin (800-1200 mg/day) for 48 weeks. Primary study end point was sustained virological response (SVR), defined as undetectable HCV RNA 6 months after the completion of treatment. Results : In total, 108 patients (49.3 %) had undetectable HCV RNA at the end of therapy, 91 (41.6%) attaining SVR. Of the 111 patients without an end-of-treatment response, 28 were non-responders, and 21 had virological breakthrough. In total, 134 patients attained early virological response (EVR); 88 (65.7%) of those patients attained SVR. In contrast, 82 (96.5 %) of the 85 patients who did not attain EVR also did not attain SVR. Age, fibrosis score and baseline viral load were identified as important predictors of treatment outcome. The most frequently reported serious adverse events resulting in treatment discontinuation were anemia (n = 10), fatigue/asthenia/malaise (n = 6) and fever (n = 3). Conclusion : Our data indicate that treatment of chronic hepatitis C with PEG-IFN alfa-2b plus weight-based ribavirin results in favourable treatment outcomes in a Belgian cohort of patients treated in community- based clinical practice