Extended DFT+U+V method with on-site and inter-site electronic interactions

In this article we introduce a generalization of the popular DFT+U method based on the extended Hubbard model that includes on-site and inter-site electronic interactions. The novel corrective Hamiltonian is designed to study systems for which electrons are not completely localized on atomic states (according to the general scheme of Mott localization) and hybridization between orbitals from different sites plays an important role. The application of the extended functional to archetypal Mott - charge-transfer (NiO) and covalently bonded insulators (Si and GaAs) demonstrates its accuracy and versatility and the possibility to obtain a unifying and equally accurate description for a broad range of very diverse systems

Antibody responses in furunculosis patients vaccinated with autologous formalin-killed Staphylococcus aureus

Autologous vaccines (short: autovaccines) have been used since the beginning of the 20th century to treat chronic staphylococcal infections, but their mechanisms of action are still obscure. This prospective pilot study involved four patients with furunculosis who were vaccinated with autologous formalin-killed Staphylococcus aureus cells. Vaccines were individually prepared from the infecting S. aureus strain and repeatedly injected subcutaneously in increasing doses over several months. We characterized the virulence gene repertoire and spa genotype of the infecting and colonising S. aureus strains. Serum antibody responses to secreted and surface-bound bacterial antigens were determined by two-dimensional immunoblotting and flow-cytometry based assays (Luminex®). All patients reported clinical improvement. Molecular characterization showed that all strains isolated from one patient over time belonged to the same S. aureus clone. Already before treatment, there was robust antibody binding to a broad range of staphylococcal antigens. Autovaccination moderately boosted the IgG response to extracellular antigens in two patients, while the antibody response of the other two patients was not affected. Similarly, vaccination moderately enhanced the antibody response against some staphylococcal surface proteins, e.g. ClfA, ClfB, SdrD and SdrE. In summary, autovaccination only slightly boosted the pre-existing serum antibody response, predominantly to bacterial surface antigens

ABSORPTION SPECTRUM OF CO MOLECULE IN THE REGION BETWEEN 1070 AND 2100A

Author Institution: Geophysics Research Directorate Air Force Cambridge Research Center, Air Research and Development CommandUsing the hydrogen, krypton, and argon continua as a background, the absorption spectrum of CO molecule was investigated in the region 1070-2100A. Besides the bands previously reported by Hopfield, a new progression of bands was observed starting at 1618A. This was attributed to the transition: $d^{3}\pi_{i}\rightarrow{X}^{1}\Sigma^+$. The fourth positive system was extended up to at least $v^{\prime} = 20$. The dissociation energy of the $A^{1}_\Pi$ state obtained by extrapolation of the $\Delta{G}$: v curve supports the value 11.11ev as D (CO) which was proposed by Gaydon and Penney

HIGHER IONIZATION POTENTIALS OF LINEAR TRIATOMIC MOLECULES

Author Institution: Geophysics Research Directorate, Air Force Cambridge Research Center, Air Research and Development Command.“Using the rare gas continuum as a background, we observed several Rydberg absorption series for each of the following molecules: $CO_{2}$, $N_{2}O$, $CS_{2}$ and COS. The ionization potentials obtained by the analysis of the series are shown below.” [FIGURE]

NEW EMISSION BANDS OF N2N_{2} IN THE NEAR INFRA-RED AND IN THE VACUUM REGIONS

Author Institution: Geophysice Research Directorate, Air Force Cambridge Research Center, Air Research and Development Command“In the nitrogen afterglow, at liquid nitrogen temperature, we found a new system of bands in the near infra-red region. Preliminary analysis shows that these are probably due to the transition $^{3}\Delta_{g}\rightarrow {B}^{3}\Pi_{g}$ of $N_{2}$. The upper state $3\Delta_{g}$ was theoretically predicted by Mulliken at about 7.5 ev above the ground state. In an a.c. condensed discharge of a mixture of $N_{2}+N_{e}$, we found another system of bands around 2000A. Analysis shows that these are most probably due to the transition $^{2}\Pi_{g}\rightarrow {A}^{2}\Pi_{u}$ of $N_{2}^{+}$. The lower state is the upper state of the Meinel bands ($A^{2}\Pi_{u}\rightarrow {X} ^{2}\Sigma^{+}_{g}$