Quasi-particle spectra, absorption spectra, and excitonic properties of sodium iodide and strontium iodide from many-body perturbation theory

We investigate the basic quantum mechanical processes behind non-proportional response of scintillators to incident radiation responsible for reduced resolution. For this purpose, we conduct a comparative first principles study of quasiparticle spectra on the basis of the $G_0W_0$ approximation as well as absorption spectra and excitonic properties by solving the Bethe-Salpeter equation for two important systems, NaI and SrI$_2$. The former is a standard scintillator material with well-documented non-proportionality while the latter has recently been found to exhibit a very proportional response. We predict band gaps for NaI and SrI$_2$ of 5.5 and 5.2 eV, respectively, in good agreement with experiment. Furthermore, we obtain binding energies for the groundstate excitons of 216 meV for NaI and 195$\pm$25 meV for SrI$_2$. We analyze the degree of exciton anisotropy and spatial extent by means of a coarse-grained electron-hole pair-correlation function. Thereby, it is shown that the excitons in NaI differ strongly from those in SrI$_2$ in terms of structure and symmetry, even if their binding energies are similar. Furthermore, we show that quite unexpectedly the spatial extents of the highly anisotropic low-energy excitons in SrI$_2$ in fact exceed those in NaI by a factor of two to three in terms of the full width at half maxima of the electron-hole pair-correlation function.Comment: 10 pages, 9 figure

Are there stable long-range ordered Fe(1-x)Cr(x) compounds?

The heat of formation of Fe-Cr alloys undergoes an anomalous change of sign at small Cr concentrations. This observation raises the question whether there are intermetallic phases present in this composition range. Here we report the discovery of several long-range ordered structures that represent ground state phases at zero Kelvin. In particular we have identified a structure at 3.7% Cr with an embedding energy which is 49 meV/Cr atom below the solid solution. This implies there is an effective long-range attractive interaction between Cr atoms. We propose that the structures found in this study complete the low temperature-low Cr region of the phase diagram.Comment: 3 pages, 2 figure

Strategic Reasoning with Language Models

Strategic reasoning enables agents to cooperate, communicate, and compete with other agents in diverse situations. Existing approaches to solving strategic games rely on extensive training, yielding strategies that do not generalize to new scenarios or games without retraining. Large Language Models (LLMs), with their ability to comprehend and generate complex, context-rich language, could prove powerful as tools for strategic gameplay. This paper introduces an approach that uses pretrained LLMs with few-shot chain-of-thought examples to enable strategic reasoning for AI agents. Our approach uses systematically generated demonstrations of reasoning about states, values, and beliefs to prompt the model. Using extensive variations of simple matrix games, we show that strategies that are derived based on systematically generated prompts generalize almost perfectly to new game structures, alternate objectives, and hidden information. Additionally, we demonstrate our approach can lead to human-like negotiation strategies in realistic scenarios without any extra training or fine-tuning. Our results highlight the ability of LLMs, guided by systematic reasoning demonstrations, to adapt and excel in diverse strategic scenarios

From Uncertainty Data to Robust Policies for Temporal Logic Planning

We consider the problem of synthesizing robust disturbance feedback policies for systems performing complex tasks. We formulate the tasks as linear temporal logic specifications and encode them into an optimization framework via mixed-integer constraints. Both the system dynamics and the specifications are known but affected by uncertainty. The distribution of the uncertainty is unknown, however realizations can be obtained. We introduce a data-driven approach where the constraints are fulfilled for a set of realizations and provide probabilistic generalization guarantees as a function of the number of considered realizations. We use separate chance constraints for the satisfaction of the specification and operational constraints. This allows us to quantify their violation probabilities independently. We compute disturbance feedback policies as solutions of mixed-integer linear or quadratic optimization problems. By using feedback we can exploit information of past realizations and provide feasibility for a wider range of situations compared to static input sequences. We demonstrate the proposed method on two robust motion-planning case studies for autonomous driving

A suggested prototype for assessing bone health

Background- Osteoporosis is becoming a health concern worldwide. Considering the fact that prevention plays an important role in reducing the burden of this silent disease and in view of the limited resources available, many countries have adopted certain programs to fight osteoporosis through shifting their attention towards at-risk individuals. The Iranian Multicenter Osteoporosis Study (IMOS) is one of these programs. The program aims to assess bone health and the prevalence of vitamin D deficiency in different parts of Iran with various altitudes, latitudes and lifestyle habits in a way that the results could be generalized to the country. Method- The present article presents the protocol used in the third phase of the study. It was designed based on the experiences gathered in the previous phases to overcome the shortcomings particularly subject loss. The questionnaire applied in this study was developed based on a thorough literature review of the risk factors and secondary causes of osteoporosis and was approved by an expert panel. It should be added that while the majority of the existing studies aim to study a certain aspect of osteoporosis, the present protocol provides the information needed for policy makers and researchers to study different osteoporosis-related issues. Conclusion- The authors believe the protocol, to be implemented with small modifications, can help policymakers in different parts of the world, particularly developing countries, gather accurate information on different aspects of bone health at the national level. © 2015, Academy of Medical Sciences of I.R. Iran. All rights reserved

Short-range order and precipitation in Fe-rich Fe-Cr alloys: Atomistic off-lattice Monte Carlo simulations

Short-range order (SRO) in Fe-rich Fe-Cr alloys is investigated by means of atomistic off-lattice Monte Carlo simulations in the semi-grand canonical ensemble using classical interatomic potentials. The SRO parameter defined by Cowley [Phys. Rev. B 77, 669 (1950)] is used to quantify the degree of ordering. In agreement with experiments a strong ordering tendency in the Cr distribution at low Cr concentrations (~< 5%) is observed, as manifested in negative values of the SRO parameters. For intermediate Cr concentrations (5% ~< c_Cr ~< 15%) the SRO parameter for the alpha-phase goes through a minimum, but at the solubility limit the alpha-phase still displays a rather strong SRO. In thermodynamic equilibrium for concentrations within the two-phase region the SRO parameter measured over the entire sample therefore comprises the contributions from both the alpha and alpha-prime phases. If both of these contributions are taken into account, it is possible to quantitatively reproduce the experimental results and interpret their physical implications. It is thereby shown that the inversion of the SRO observed experimentally is due to the formation of stable (supercritical) alpha-prime precipitates. It is not related to the loss of SRO in the alpha-phase or to the presence of unstable (subcritical) Cr precipitates in the alpha-phase.Comment: 9 pages, 8 figure

ROIAL: Region of Interest Active Learning for Characterizing Exoskeleton Gait Preference Landscapes

Characterizing what types of exoskeleton gaits are comfortable for users, and understanding the science of walking more generally, require recovering a user's utility landscape. Learning these landscapes is challenging, as walking trajectories are defined by numerous gait parameters, data collection from human trials is expensive, and user safety and comfort must be ensured. This work proposes the Region of Interest Active Learning (ROIAL) framework, which actively learns each user's underlying utility function over a region of interest that ensures safety and comfort. ROIAL learns from ordinal and preference feedback, which are more reliable feedback mechanisms than absolute numerical scores. The algorithm's performance is evaluated both in simulation and experimentally for three able-bodied subjects walking inside of a lower-body exoskeleton. ROIAL learns Bayesian posteriors that predict each exoskeleton user's utility landscape across four exoskeleton gait parameters. The algorithm discovers both commonalities and discrepancies across users' gait preferences and identifies the gait parameters that most influenced user feedback. These results demonstrate the feasibility of recovering gait utility landscapes from limited human trials

First-principles calculation of intrinsic defect formation volumes in silicon

We present an extensive first-principles study of the pressure dependence of the formation enthalpies of all the know vacancy and self-interstitial configurations in silicon, in each charge state from -2 through +2. The neutral vacancy is found to have a formation volume that varies markedly with pressure, leading to a remarkably large negative value (-0.68 atomic volumes) for the zero-pressure formation volume of a Frenkel pair (V + I). The interaction of volume and charge was examined, leading to pressure--Fermi level stability diagrams of the defects. Finally, we quantify the anisotropic nature of the lattice relaxation around the neutral defects.Comment: 9 pages, 9 figure