Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites

Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of approximation for the exchange-correlation kernel. These include conventional density functional theory (DFT) with and without additional on-site Hubbard U term, hybrid-DFT, and partially self-consistent GW. By suitably mapping the MLWFs onto an effective e_g tight-binding (TB) Hamiltonian we have computed a complete set of TB parameters which should serve as guidance for more elaborate treatments of correlation effects in effective Hamiltonian-based approaches. The method-dependent changes of the calculated TB parameters and their interplay with the electron-electron (el-el) interaction term are discussed and interpreted. We discuss two alternative model parameterizations: one in which the effects of the el-el interaction are implicitly incorporated in the otherwise "noninteracting" TB parameters, and a second where we include an explicit mean-field el-el interaction term in the TB Hamiltonian. Both models yield a set of tabulated TB parameters which provide the band dispersion in excellent agreement with the underlying ab initio and MLWF bands.Comment: 30 pages, 7 figure

Nutrition interventions for healthy ageing across the lifespan:a conference report

Thanks to advances in modern medicine over the past century, the world's population has experienced a marked increase in longevity. However, disparities exist that lead to groups with both shorter lifespan and significantly diminished health, especially in the aged. Unequal access to proper nutrition, healthcare services, and information to make informed health and nutrition decisions all contribute to these concerns. This in turn has hastened the ageing process in some and adversely affected others' ability to age healthfully. Many in developing as well as developed societies are plagued with the dichotomy of simultaneous calorie excess and nutrient inadequacy. This has resulted in mental and physical deterioration, increased non-communicable disease rates, lost productivity and quality of life, and increased medical costs. While adequate nutrition is fundamental to good health, it remains unclear what impact various dietary interventions may have on improving healthspan and quality of life with age. With a rapidly ageing global population, there is an urgent need for innovative approaches to health promotion as individual's age. Successful research, education, and interventions should include the development of both qualitative and quantitative biomarkers and other tools which can measure improvements in physiological integrity throughout life. Data-driven health policy shifts should be aimed at reducing the socio-economic inequalities that lead to premature ageing. A framework for progress has been proposed and published by the World Health Organization in its Global Strategy and Action Plan on Ageing and Health. This symposium focused on the impact of nutrition on this framework, stressing the need to better understand an individual's balance of intrinsic capacity and functional abilities at various life stages, and the impact this balance has on their mental and physical health in the environments they inhabit

An introduction to network psychometrics:Relating ising network models to item response theory models

In recent years, network models have been proposed as an alternative representation of psychometric constructs such as depression. In such models, the covariance between observables (e.g., symptoms like depressed mood, feelings of worthlessness, and guilt) is explained in terms of a pattern of causal interactions between these observables, which contrasts with classical interpretations in which the observables are conceptualized as the effects of a reflective latent variable. However, few investigations have been directed at the question how these different models relate to each other. To shed light on this issue, the current paper explores the relation between one of the most important network models—the Ising model from physics—and one of the most important latent variable models—the Item Response Theory (IRT) model from psychometrics. The Ising model describes the interaction between states of particles that are connected in a network, whereas the IRT model describes the probability distribution associated with item responses in a psychometric test as a function of a latent variable. Despite the divergent backgrounds of the models, we show a broad equivalence between them and also illustrate several opportunities that arise from this connection

A new polymorphic material? Structural degeneracy of ZrMn_2

Based on density functional calculations, we propose that ZrMn_2 is a polymorphic material. We predict that at low temperatures the cubic C15, and the hexagonal C14 and C36 structures of the Laves phase compound ZrMn_2 are nearly equally stable within 0.3 kJmol^{-1} or 30 K. This degeneracy occurs when the Mn atoms magnetize spontaneously in a ferromagnetic arrangement forming the states of lowest energy. From the temperature dependent free energies at T approx 160K we predict a transition from the most stable C15 to the C14 structure, which is the experimentally observed structure at elevated temperatures.Comment: 4 pages, 3 figure

JASP: Graphical Statistical Software for Common Statistical Designs

This paper introduces JASP, a free graphical software package for basic statistical procedures such as t tests, ANOVAs, linear regression models, and analyses of contingency tables. JASP is open-source and differentiates itself from existing open-source solutions in two ways. First, JASP provides several innovations in user interface design; specifically, results are provided immediately as the user makes changes to options, output is attractive, minimalist, and designed around the principle of progressive disclosure, and analyses can be peer reviewed without requiring a "syntax". Second, JASP provides some of the recent developments in Bayesian hypothesis testing and Bayesian parameter estimation. The ease with which these relatively complex Bayesian techniques are available in JASP encourages their broader adoption and furthers a more inclusive statistical reporting practice. The JASP analyses are implemented in R and a series of R packages

A complex network approach to structural inequality of educational deprivation in a Latin American country

To guarantee the human right to education established by the fourth UNESCO’s Sustainable Development Goal, a deep understanding of a big set of non-linear relationships at different scales is need it, as well as to know how they impact on learning outcomes. In doing so, current methods do not provide enough evidence about interactions and, for this reason, some researchers have proposed to model education as a complex system for considering all interactions at individual level, as well as using computer simulation and network analysis to provide a comprehensive look at the educational processes, as well as to predict the outcomes of different public policies. The highlight of this paper is modeling the structure of the inequality of a national educational system as a complex network from learning outcomes and socio-economic, ethnicity, rurality and type of school funding, for providing a better understanding and measuring of the educational gaps. This new approach might help to integrate insights improving the theoretical framework, as well as to provide valuable information about non-trivial relationships between educational and non-educational variables in order to help policymakers to implement effective solutions for the educational challenge of ensuring inclusive and equitable education.info:eu-repo/semantics/acceptedVersio

Plexus anesthesia versus general anesthesia in patients for carotid endarterectomy with patch angioplasty:Protocol for a systematic review with meta-analyses and Trial Sequential Analysis of randomized clinical trials

Introduction: Traditional carotid endarterectomy is considered to be the standard technique for prevention of a new stroke in patients with a symptomatic carotid stenosis. Use of plexus anesthesia or general anesthesia in traditional carotid endarterectomy is, to date, not unequivocally proven to be superior to one other. A systematic review is needed for evaluation of benefits and harms to determine which technique, plexus anesthesia or general anesthesia is more effective for traditional carotid endarterectomy in patients with symptomatic carotid stenosis. Methods and outcomes: The review will be conducted according to this protocol following the recommendations of the ‘Cochrane Handbook for Systematic Reviews’ and reported according to Preferred Reporting Items for Systematic Reviews and Meta-Analyses. Randomized Clinical Trials comparing plexus anesthesia versus general anesthesia in traditional carotid endarterectomy will be included. Primary outcomes will be postoperative death and/ or stroke (<30 days) and serious adverse events. Secondary outcomes will be non-serious adverse events. We will primarily base our conclusions on meta-analyses of trials with overall low risk of bias. We will use Trial Sequential Analysis to assist the evaluation of imprecision in Grading of Recommendations Assessment, Development and Evaluation. However, if pooled point-estimates of all trials are similar to pooled point-estimates of trials with overall low risk of bias and there is lack of a statistical significant interaction between estimates from trials with overall high risk of bias and trials with overall low risk of bias we will consider the Trial Sequential Analysis adjusted confidence interval precision of the estimate achieved in all trials as the result of our meta-analyses. Ethics and dissemination: The proposed systematic review will collect and analyze secondary data from already performed studies therefore ethical approval is not required. The results of the systematic review will be disseminated by publication in a peer-review journal and submitted for presentation at relevant conferences