Assessment of density functional methods with correct asymptotic behavior

Long-range corrected (LC) hybrid functionals and asymptotically corrected (AC) model potentials are two distinct density functional methods with correct asymptotic behavior. They are known to be accurate for properties that are sensitive to the asymptote of the exchange-correlation potential, such as the highest occupied molecular orbital energies and Rydberg excitation energies of molecules. To provide a comprehensive comparison, we investigate the performance of the two schemes and others on a very wide range of applications, including the asymptote problems, self-interaction-error problems, energy-gap problems, charge-transfer problems, and many others. The LC hybrid scheme is shown to consistently outperform the AC model potential scheme. In addition, to be consistent with the molecules collected in the IP131 database [Y.-S. Lin, C.-W. Tsai, G.-D. Li, and J.-D. Chai, J. Chem. Phys., 2012, 136, 154109], we expand the EA115 and FG115 databases to include, respectively, the vertical electron affinities and fundamental gaps of the additional 16 molecules, and develop a new database AE113 (113 atomization energies), consisting of accurate reference values for the atomization energies of the 113 molecules in IP131. These databases will be useful for assessing the accuracy of density functional methods.Comment: accepted for publication in Phys. Chem. Chem. Phys., 46 pages, 4 figures, supplementary material include

Proposed Amendments to the Wildlife Protection Law of the People's Republic of China

The outbreak of COVID-2019 has focused public attention on China's wildlife-related legal regimes, such as the regulatory regime for wildlife hunting and trade and the animal epidemic prevention regime, which is complex, with the Wildlife Protection Law as the core. On February 24, the standing committee of the National People's Congress (NPC) issued an emergency legal document, the Decision, which has the effect of banning wildlife consumption, guiding public awareness, and regulating the overall legal system, and directly initiates the revision of the Wildlife Protection Law. On 21 October 2020, the Wildlife Protection Law (draft amendment) was announced. Based on the Decision and the Draft, this paper believes that in future revisions of the Wildlife Protection Law the main focus should be on changing the form of state ownership, establishing a pluralistic protection system, increasing legal penalty, coordinating with other legislation, and concern for individual animal welfare.El brote de COVID-2019 ha puesto la atención del público en el régimen jurídico relacionado con la vida silvestre de China, como el régimen regulatorio de caza y comercio de fauna silvestre y el régimen de prevención de epidemias animales, que es complejo, centrándose en la Ley de Protección de la Vida Silvestre. El 24 de febrero, el Comité permanente de la Asamblea Popular Nacional (NPC) emitió un acto legislativo de emergencia, la Decisión, que tiene el efecto de prohibir el consumo de vida silvestre, orientar la conciencia pública y regular el régimen jurídico general, e inicia directamente la revisión de la Ley de Protección de la Vida Silvestre. El 21 de octubre de 2020, se anunció la Ley de Protección de la Vida Silvestre (proyecto de enmienda). En base a la Decisión y al Proyecto, este artículo considera que en futuras revisiones de la Ley de Protección de Vida Silvestre, el enfoque principal debería estar en cambiar la forma de propiedad estatal, establecer un sistema de protección plural, incrementar las sanciones jurídicas, coordinarse con otras leyes y preocuparse por el bienestar animal individual

The legal system for horse protection in ancient China

The concept of "animal welfare" originated relatively recently and refers to fulfilling the basic needs of animals to avoid unnecessary suffering. However, in ancient China, ecological awareness similar to current "animal welfare" had already been awoken and codified in the form of a series of legal systems, among which were specific regulations for horses that entailed giving them a good life, as well as a series of "animal welfare" regulations more in line with the current sense, such as not hitting them in the face, nor using genetically related horses for breeding. This paper analyses the current legal framework of animal protection to trace the legal system on horse protection throughout the history of China.El concepto de "bienestar animal" tiene un origen relativamente reciente y hace referencia a satisfacer las necesidades básicas de los animales para evitar que sufran innecesariamente. Sin embargo, en la antigua China, la conciencia ecologista similar al actual "bienestar animal" ya se había despertado y codificado en forma de una serie de sistemas jurídicos. Entre ellas, unas normas específicas para los caballos que implican darles una buena vida, junto a una serie de normas de "bienestar animal" con un sentido más actual, como no golpearles en la cara y no utilizarlos para crianza cuando estén relacionados genéticamente. Este documento analiza el marco jurídico actual de protección animal para trazar el sistema jurídico de la protección de caballos en la historia de China

Heavy quarkonium in a holographic QCD model

Encouraged by recent developments in AdS/QCD models for light quark system, we study heavy quarkonium in the framework of the AdS/QCD models. We calculate the masses of $c\bar c$ vector meson states using the AdS/QCD models at zero and at finite temperature. Among the models adopted in this work, we find that the soft wall model describes the low-lying heavy quark meson states at zero temperature relatively well. At finite temperature, we observe that once the bound state is above $T_c$, its mass will increase with temperature until it dissociates at a temperature of around $494 {\rm MeV}$. It is shown that the dissociation temperature is fixed by the infrared cutoff of the models. The present model serves as a unified non perturbative model to investigate the properties of bound quarkonium states above $T_c$.Comment: 9 pages, 1 figure, minor revision, to appear in phys. Rev.

Body composition, IGF1 status, and physical functionality in nonagenarians: implications for osteosarcopenia

OBJECTIVES: Body composition alterations occur during aging. The purpose of the present analysis was to explore the functional consequences of the overlap of sarcopenia and osteoporosis, and the potential role of insulin-like growth factor 1 (IGF1) in their development in the oldest old. SETTING AND PARTICIPANTS: Eighty-seven nonagenarians from the Louisiana Healthy Aging Study were included. MEASURES: The definition of sarcopenia was based on appendicular lean mass (ALM). Osteoporosis was diagnosed based on bone mineral density (BMD) T score. Four phenotypes were compared: (1) healthy body composition, that is, nonosteoporotic nonsarcopenic (CO, control group), (2) osteoporotic (O, low BMD T score), (3) sarcopenic (S, low ALM), and (4) osteosarcopenic (OS, low BMD T score and low ALM). Sex- and age-specific IGF1-Standard Deviation Scores (SDS) were calculated. The Continuous Scale-Physical Functional Performance (CS-PFP) test was performed. RESULTS: In OS men, IGF1-SDS values (-0.61 ±0.37 vs -0.04 ± 0.52, P = .02) were lower than those in CO males (control group), whereas IGF1-SDS were similar in the 4 body composition phenotypes in women. In men only, ALM was positively associated with IGF1-SDS values (P = .01) independent of age and C-reactive protein concentration. Regarding bone health, we found no association between IGF1-SDS values and BMD. IGF1-SDS was not associated with functional performance (CS-PFP) in men and women. CONCLUSIONS/IMPLICATIONS: IGF1 sensitivity in skeletal muscle and bone may differ by sex in the oldest old. IGF1 status did not appear to affect physical functionality. Determinants and clinical and functional characteristics of osteosarcopenia need to be further investigated in order to define conclusive diagnostic criteria

Atomistic origins of the phase transition mechanism in Ge2Sb2Te5

Combined static and molecular dynamics first-principles calculations are used to identify a direct structural link between the metastable crystalline and amorphous phases of Ge2Sb2Te5. We find that the phase transition is driven by the displacement of Ge atoms along the rocksalt [111] direction from the stable-octahedron to high-energy-unstable tetrahedron sites close to the intrinsic vacancy regions, which give rise to the formation of local 4-fold coordinated motifs. Our analyses suggest that the high figures of merit of Ge2Sb2Te5 are achieved from the optimal combination of intrinsic vacancies provided by Sb2Te3 and the instability of the tetrahedron sites provided by GeTe

Spin-Orbit Coupling and Ion Displacements in Multiferroic TbMnO3

The electronic and magnetic properties of TbMnO3 leading to its ferroelectric (FE) polarization were investigated on the basis of relativistic density functional theory (DFT) calculations. In agreement with experiment, we show that the spin-spiral plane of TbMnO3 can be either the bc- or ab-plane, but not the ac-plane. As for the mechanism of FE polarization, our work reveals that the "pure electronic" model by Katsura, Nagaosa and Balatsky (KNB) is inadequate in predicting the absolute direction of FE polarization. For the ab-plane spin-spiral state of TbMnO3, the direction of FE polarization predicted by the KNB model is opposite to that predicted by DFT calculations. In determining the magnitude and the absolute direction of FE polarization in spin-spiral states, it is found crucial to consider the displacements of the ions from their ecntrosymmetric positions

Supplementary Health System in Brazil: Business Model Not Threatened by Socioeconomic Crisis

Objective: The performance of the supplementary health system (SSS) in Brazil depends on the country's ability to generate employment and income. Yet, on the other hand, even in the face of the economic crises that have hit Brazil in recent years and, more sharply, after the Covid-19 pandemic, the SSS ended 2021 with continuous growth in the number of beneficiaries. This perspective suggests possible causes to explain this contradiction while questioning the role of the State in providing a constitutional right for Brazilians.   Theoretical framework: Brazilian health system can be divided into three segments: a public segment financed by the State (Unified Health System, SUS), a private segment, and a supplementary health segment, the latter two with public and private funding. The Supplementary Health System (SSS) represents a highly regulated area.   Design/methodology/approach: The methodology of this work followed the rigor and steps to develop a current perspective on supplementary health in Brazil. Insights from this perspective shed light on the subject of supplementary health by providing insight into existing issues, concepts and prevailing notions about health systems.   Findings: The healthcare system in Brazil is complex and combines market elements of public and social interest in a single environment. In this way, the question remains whether business models geared to the base of the economic pyramid (BoP) community have focused exclusively on making a profit by “selling to the poor” or whether they have brought a valuable commitment to social development in the country.   Research, Practical & Social implications: This question deserves attention due to the de-prioritization of health on the political agenda in an election year and the critical post-Covid-19 pandemic situation. Social policies in Brazil need to go beyond guaranteeing access to credit compensating for the lack of public provision, at the risk of mortgaging the SUS as a sign of modernity and progress.   Originality/value: This perspective suggests possible causes to explain this contradiction while questioning the role of the State in providing a constitutional right for Brazilians

Understanding the Clean Interface between Covalent Si and Ionic Al2O3

The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3 heterointerface are investigated by first principles total energy calculations combined with a newly developed "modified basin-hopping" method. It is found that all interface Si atoms are fourfold coordinated due to the formation of Si-O and unexpected covalent Si-Al bonds in the new abrupt interface model. And the interface has perfect electronic properties in that the unpassivated interface has a large LDA band gap and no gap levels. These results show that it is possible to have clean semiconductor-oxide interfaces