Spin gaps and spin-flip energies in density-functional theory

Energy gaps are crucial aspects of the electronic structure of finite and extended systems. Whereas much is known about how to define and calculate charge gaps in density-functional theory (DFT), and about the relation between these gaps and derivative discontinuities of the exchange-correlation functional, much less is know about spin gaps. In this paper we give density-functional definitions of spin-conserving gaps, spin-flip gaps and the spin stiffness in terms of many-body energies and in terms of single-particle (Kohn-Sham) energies. Our definitions are as analogous as possible to those commonly made in the charge case, but important differences between spin and charge gaps emerge already on the single-particle level because unlike the fundamental charge gap spin gaps involve excited-state energies. Kohn-Sham and many-body spin gaps are predicted to differ, and the difference is related to derivative discontinuities that are similar to, but distinct from, those usually considered in the case of charge gaps. Both ensemble DFT and time-dependent DFT (TDDFT) can be used to calculate these spin discontinuities from a suitable functional. We illustrate our findings by evaluating our definitions for the Lithium atom, for which we calculate spin gaps and spin discontinuities by making use of near-exact Kohn-Sham eigenvalues and, independently, from the single-pole approximation to TDDFT. The many-body corrections to the Kohn-Sham spin gaps are found to be negative, i.e., single particle calculations tend to overestimate spin gaps while they underestimate charge gaps.Comment: 11 pages, 1 figure, 3 table

Controlled spontaneous emission

The problem of spontaneous emission is studied by a direct computer simulation of the dynamics of a combined system: atom + radiation field. The parameters of the discrete finite model, including up to 20k field oscillators, have been optimized by a comparison with the exact solution for the case when the oscillators have equidistant frequencies and equal coupling constants. Simulation of the effect of multi-pulse sequence of phase kicks and emission by a pair of atoms shows that both the frequency and the linewidth of the emitted spectrum could be controlled.Comment: 25 pages including 11 figure

Improvement in the sustainability and stability of acrylic protective coatings for outdoor bronze artworks

Outdoor bronze artworks are an entrenched part of our urban landscape. They are usually covered by a patina resulting from their exposition to the environment. This patina plays an important aesthetic role and may provide some passivation on the surface, nonetheless it does not prevent the degradation processes promoted by external factors such as pollution, light and humidity. One of the strategies to slow down these unwanted processes is the application of protective coatings. The products currently available have some limitations due to the loss of effectiveness over time and poor environmental sustainability. With the aim of proposing more performing alternatives, coatings based on Paraloid (R) B44 modified with corrosion inhibitors and light stabilizers were prepared and characterized. Two non-toxic corrosion inhibitors were studied, 5-mercapto-1-pheniltetrazole (MPT) and 5-ethyl-1,3,4-thiadiazol-2-amine (AEDTA), comparing them with the traditional benzotriazole (BTA). The approach used aimed to identify the blend providing the most stable coatings. The chemical and physical properties of the coatings, such as colour, solubility, glass transition and composition, were studied and monitored over time. All coatings have shown adequate visual properties; however, corrosion inhibitors degrade some other properties of the coatings and need to be used in conjunction with light stabilizers. The permanence of corrosion inhibitors in the coatings over time was also studied by investigating the role of the support. The establishment of specific interactions between inhibitors and the bronze surface lengthens their permanence in the coatings compared to what happens with inert supports. Especially for AEDTA, the inhibitor retention within the coating and at the coating-bronze interface is better than for BTA and MPT. The effect of each of the additives on the photooxidation stability of the coating was evaluated and the most promising inhibitor and stabilizer combination was identified

Cytomegalovirus Retinitis: Decreased Risk of Bilaterality with Increased Use of Systemic Treatment

Cytomegalovirus (CMV) retinitis may be treated systemically or intravitreally. We reviewed retrospectively patients with CMV retinitis, in order to determine whether systemic treatment was associated with less spread of CMV retinitis from one eye to the other. Of 222 cases, 92 patients had bilateral disease at onset of CMV retinitis, leaving 130 for analysis. Bilaterality occurred in 10 patients during 12,687 days of systemic treatment and in 34 during 14,791 days without systemic treatment (odds ratio [OR] = 2.92; confidence interval [CI], 1.44-5.90). Patients who had received systemic treatment for <50% of the follow-up period had a greater risk of bilaterality (OR = 3.7; CI, 2.79-4.54) than did the more intensively treated patients. CD4 cell levels also contributed to increased risk, but multivariate analysis showed that CD4 cell counts and treatment intensity were independent risk factors. CMV retinitis was more likely to become bilateral in patients who received less intravenous therapy. Local treatment can complete but does not replace systemically administered therap

HD 65949: Rosetta Stone or Red Herring

HD 65949 is a late B star with exceptionally strong Hg II at 3984[A], but it is not a typical HgMn star. The Re II spectrum is of extraordinary strength. Abundances, or upper limits are derived here for 58 elements based on a model with Teff = 13100K, and log(g) = 4.0. Even-Z elements through nickel show minor deviations from solar abundances. Anomalies among the odd-Z elements through copper are mostly small. Beyond the iron peak, a huge scatter is found. The abundance pattern of the heaviest elements resembles the N=126 r-process peak of solar material, though not in detail. We find a significant correlation of the abundance excesses with second ionization potentials for elements with Z > 30. This indicates the relevance of photospheric or near-photospheric processes. We explore a model with mass accretion of exotic material followed by the more commonly accepted differentiation by diffusion. That model leads to a number of predictions which challenge future work. Likely primary and secondary masses are near 3.3 and 1.6 M(solar), with a separation of ca. 0.25 AU. New atomic structure calculations are presented in two appendices.Comment: Accepted by MNRAS: 16 pages, 5 figure

Cross-feeding between intestinal pathobionts promotes their overgrowth during undernutrition

Child undernutrition is a global health issue associated with a high burden of infectious disease. Undernourished children display an overabundance of intestinal pathogens and pathobionts, and these bacteria induce enteric dysfunction in undernourished mice; however, the cause of their overgrowth remains poorly defined. Here, we show that disease-inducing human isolates of Enterobacteriaceae and Bacteroidales spp. are capable of multi-species symbiotic cross-feeding, resulting in synergistic growth of a mixed community in vitro. Growth synergy occurs uniquely under malnourished conditions limited in protein and iron: in this context, Bacteroidales spp. liberate diet- and mucin-derived sugars and Enterobacteriaceae spp. enhance the bioavailability of iron. Analysis of human microbiota datasets reveals that Bacteroidaceae and Enterobacteriaceae are strongly correlated in undernourished children, but not in adequately nourished children, consistent with a diet-dependent growth synergy in the human gut. Together these data suggest that dietary cross-feeding fuels the overgrowth of pathobionts in undernutrition