Stellar explosion in the weak field approximation of the Brans-Dicke theory

We treat a very crude model of an exploding star, in the weak field approximation of the Brans-Dicke theory, in a scenario that resembles some characteristics data of a Type Ia Supernova. The most noticeable feature, in the electromagnetic component, is the relationship between the absolute magnitude at maximum brightness of the star and the decline rate in one magnitude from that maximum. This characteristic has become one of the most accurate method to measure luminosity distances to objects at cosmological distances. An interesting result is that the active mass associated with the scalar field is totally radiated to infinity, representing a mass loss in the ratio of the "tensor" component to the scalar component of 1 to $(2 \omega + 3)$ ($\omega$ is the Brans-Dicke parameter), in agreement with a general result of Hawking. Then, this model shows explicitly, in a dynamical case, the mechanism of radiation of scalar field, which is necessary to understand the Hawking result.Comment: 11 pages, no figures. Published in Class. Quantum Gravity V22 (2005

Expanding the scope of density derived electrostatic and chemical charge partitioning to thousands of atoms

The density derived electrostatic and chemical (DDEC/c3) method is implemented into the onetep program to compute net atomic charges (NACs), as well as higher-order atomic multipole moments, of molecules, dense solids, nanoclusters, liquids, and biomolecules using linear-scaling density functional theory (DFT) in a distributed memory parallel computing environment. For a >1000 atom model of the oxygenated myoglobin protein, the DDEC/c3 net charge of the adsorbed oxygen molecule is approximately -1e (in agreement with the Weiss model) using a dynamical mean field theory treatment of the iron atom, but much smaller in magnitude when using the generalized gradient approximation. For GaAs semiconducting nanorods, the system dipole moment using the DDEC/c3 NACs is about 5% higher in magnitude than the dipole computed directly from the quantum mechanical electron density distribution, and the DDEC/c3 NACs reproduce the electrostatic potential to within approximately 0.1 V on the nanorod’s solvent-accessible surface. As examples of conducting materials, we study (i) a 55-atom Pt cluster with an adsorbed CO molecule and (ii) the dense solids Mo2C and Pd3V. Our results for solid Mo2C and Pd3V confirm the necessity of a constraint enforcing exponentially decaying electron density in the tails of buried atoms

Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules.

A detailed study of energy differences between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO gaps) in protein systems and water clusters is presented. Recent work questioning the applicability of Kohn-Sham density-functional theory to proteins and large water clusters (E. Rudberg, J. Phys.: Condens. Mat. 2012, 24, 072202) has demonstrated vanishing HOMO-LUMO gaps for these systems, which is generally attributed to the treatment of exchange in the functional used. The present work shows that the vanishing gap is, in fact, an electrostatic artefact of the method used to prepare the system. Practical solutions for ensuring the gap is maintained when the system size is increased are demonstrated. This work has important implications for the use of large-scale density-functional theory in biomolecular systems, particularly in the simulation of photoemission, optical absorption and electronic transport, all of which depend critically on differences between energies of molecular orbitals.Comment: 13 pages, 4 figure

Proliferation of \u3cem\u3eChondrodonta\u3c/em\u3e as a Proxy of Environmental Instability at the Onset of OAE1a: Insights from Shallow-Water Limestones of the Apulia Carbonate Platform

Chondrodonta is an opportunistic, oyster-like bivalve, common in shallow-water carbonates of the Cretaceous Tethyan Realm. Despite its high abundance and widespread geographic distribution, the precise relationship between the early Aptian proliferation and environmental perturbations resulting from the Oceanic Anoxic Event 1a (OAE1a), has not been investigated. Stratigraphic and geochemical analyses of the lower Aptian Chondrodonta bedsets within the inner platform limestones of the Apulia Carbonate Platform (Gargano Promontory, southern Italy) are conducted to assess the environmental controls on the Chondrodonta proliferation and its timing and causal relationship to OAE1a. Chondrodonta occurs with sparse to common individuals within requieniid rudist floatstone–rudstones, forms monospecific biostromes during the early phase of stressed environmental conditions and then rapidly disappears at the peak of OAE1a. It proliferates in dysoxic seawater with relatively increased trophic sources, which correlate to increasing nutrient levels in the nearby pelagic realm. Chondrodonta-rich beds are associated worldwide with the onset of OAE1a and occur in a transitional context between a stable and a strongly stressed environment, where the opportunistic behaviour of Chondrodonta is rather efficient. Increasing nutrient load and unstable environmental conditions right below the peak of OAE1a created an environmental ‘window’ favourable for Chondrodonta to proliferate, outplaying the less tolerant benthos (for example, rudists). The occurrence, duration and position of the environmental window were controlled by local palaeogeographic and hydrodynamic settings (i.e. low energy, decreased seawater oxygenation and circulation). Further increase in inhospitable conditions, leading to OAE1a, constituted an upper threshold for Chondrodonta and allowed mesotrophic taxa like Bacinella–Lithocodium and orbitolinids to dominate the benthic communities. The present study suggests that the proliferation of Chondrodonta in shallow-water platform carbonates can be used as proxy for the initial phase of ecological stress related to OAE1a

Memory for Semantically Related and Unrelated Declarative Information: The Benefit of Sleep, the Cost of Wake

Numerous studies have examined sleep's influence on a range of hippocampus-dependent declarative memory tasks, from text learning to spatial navigation. In this study, we examined the impact of sleep, wake, and time-of-day influences on the processing of declarative information with strong semantic links (semantically related word pairs) and information requiring the formation of novel associations (unrelated word pairs). Participants encoded a set of related or unrelated word pairs at either 9am or 9pm, and were then tested after an interval of 30 min, 12 hr, or 24 hr. The time of day at which subjects were trained had no effect on training performance or initial memory of either word pair type. At 12 hr retest, memory overall was superior following a night of sleep compared to a day of wakefulness. However, this performance difference was a result of a pronounced deterioration in memory for unrelated word pairs across wake; there was no sleep-wake difference for related word pairs. At 24 hr retest, with all subjects having received both a full night of sleep and a full day of wakefulness, we found that memory was superior when sleep occurred shortly after learning rather than following a full day of wakefulness. Lastly, we present evidence that the rate of deterioration across wakefulness was significantly diminished when a night of sleep preceded the wake period compared to when no sleep preceded wake, suggesting that sleep served to stabilize the memories against the deleterious effects of subsequent wakefulness. Overall, our results demonstrate that 1) the impact of 12 hr of waking interference on memory retention is strongly determined by word-pair type, 2) sleep is most beneficial to memory 24 hr later if it occurs shortly after learning, and 3) sleep does in fact stabilize declarative memories, diminishing the negative impact of subsequent wakefulness

Evidence for hierarchical black hole mergers in the second LIGO--Virgo gravitational-wave catalog

We study the population properties of merging binary black holes in the second LIGO--Virgo Gravitational-Wave Transient Catalog assuming they were all formed dynamically in gravitationally bound clusters. Using a phenomenological population model, we infer the mass and spin distribution of first-generation black holes, while self-consistently accounting for hierarchical mergers. Considering a range of cluster masses, we see compelling evidence for hierarchical mergers in clusters with escape velocities $\gtrsim 100~\mathrm{km\,s^{-1}}$. For our most probable cluster mass, we find that the catalog contains at least one second-generation merger with $99\%$ credibility. We find that the hierarchical model is preferred over an alternative model with no hierarchical mergers (Bayes factor $\mathcal{B} > 1400$) and that GW190521 is favored to contain two second-generation black holes with odds $\mathcal{O}>700$, and GW190519, GW190602, GW190620, and GW190706 are mixed-generation binaries with $\mathcal{O} > 10$. However, our results depend strongly on the cluster escape velocity, with more modest evidence for hierarchical mergers when the escape velocity is $\lesssim 100~\mathrm{km\,s^{-1}}$. Assuming that all binary black holes are formed dynamically in globular clusters with escape velocities on the order of tens of $\mathrm{km\,s^{-1}}$, GW190519 and GW190521 are favored to include a second-generation black hole with odds $\mathcal{O}>1$. In this case, we find that $99\%$ of black holes from the inferred total population have masses that are less than $49\,M_{\odot}$, and that this constraint is robust to our choice of prior on the maximum black hole mass.Comment: 15 pages, 11 figures, 1 appendi

Numerical atomic orbitals for linear scaling

The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as needed for linear-scaling calculations, several schemes have been tried. The best performance is obtained for the basis sets generated according to a new scheme presented here, a flexibilization of previous proposals. The basis sets are tested versus converged plane-wave calculations on a significant variety of systems, including covalent, ionic and metallic. Satisfactory convergence (deviations significantly smaller than the accuracy of the underlying theory) is obtained for reasonably small basis sizes, with a clear improvement over previous schemes. The transferability of the obtained basis sets is tested in several cases and it is found to be satisfactory as well.Comment: 9 pages with 2 encapsulated postscript figures, submitted to Phys. Rev.

Beyond nudges: Tools of a choice architecture

The way a choice is presented influences what a decision-maker chooses. This paper outlines the tools available to choice architects, that is anyone who present people with choices. We divide these tools into two categories: those used in structuring the choice task and those used in describing the choice options. Tools for structuring the choice task address the idea of what to present to decision-makers, and tools for describing the choice options address the idea of how to present it. We discuss implementation issues in using choice architecture tools, including individual differences and errors in evaluation of choice outcomes. Finally, this paper presents a few applications that illustrate the positive effect choice architecture can have on real- world decisions