Convergence Criteria Research Articles

Monetary Integration Across West Africa: Is the Region Ripe for a Monetary Union?

This study investigates the possibility of forming a monetary union across West Africa. This was achieved by employing the structural VAR framework. Data on real GDP, inflation, and exchange rate were used to represent supply, monetary, and demand shocks from the period 1986 to 2020. The impulse response and variance decomposition results showed that shocks affecting the West African region are idiosyncratic, while the residuals of the structural VAR were used to compute the correlation coefficient. The correlation coefficient revealed that the demand and monetary shocks were symmetric across WAEMU countries and asymmetric for the rest of the region. The study suggests that the West African region is not ripe for a monetary union. However, the study opined that the WAEMU countries are the closest to forming a West African monetary union and a piecemeal approach may be adopted such that the WAEMU countries are the first to form the union, while the rest may join when they meet the convergence criteria. In essence, West African countries’ central banks need to focus on harmonizing their monetary policies and remove all barriers to factor mobility for the synchronization of shocks and for all countries to meet the convergence criteria.

First-principles study of the effect of S-atom doping on the optoelectronic properties of stanene.

Based on the first principles, the influence of S-atom doping on the electronic and optical properties of stanene is comprehensively examined in this work. The results show that pure stanene is a quasi-metal with zero bandgap. After doping with an S atom, opening the bandgap of pure stanene becomes possible and the state of the stanene is converted from quasi-metal to semiconductor. Analysis of the density of states reveals that the density of states of all doped systems is primarily made of the p-orbital of the Sn. The overlap population analysis showed that charge transfer occurs between S and Sn atoms under different doping concentrations. The charge transfer increases with increasing doping concentration. The charge transfer reaches a maximum at a doping concentration of 9.38%. The increase in doping concentration causes blue-shifting of the absorption and reflection peaks of the doped system as compared to those of pure stanene. It is expected that these studies can provide theoretical guidance for the practical application of stanene in optoelectronic devices. All simulations are undertaken with the Cambridge Sequential Total Energy Package (CASTEP) (Wei et al. Physica B: Condensed Matter 545:99, 2018; Bafekry et al. Phys Chem Chem Phys, 2021; Zala et al. Appl Surf Sci, 2022; Bafekry et al. Nanotechnology, 2021; Bafekry et al. Phys Chem Chem Phys, 2021; Bafekry et al. J Phys: Condens Matter, 2021), which is based on density functional theory (DFT). For the exchange correlation, the generalized gradient approximation (GGA) is implemented with the Perdew-Burke-Ernzerhof (PBE) functional Perdew et al. Phys Rev B Condens Matter 48:4978, 1993. Using the Monkhorst-Pack technique, a specific K-point sample of the Brillouin zone was carried out Monkhorst and Pack Phys Rev B 13:5188, 1976. After the convergence tests, the K-point grid was set to 3 × 3 × 1. The plane-wave truncation energy was set to 400eV. The residual stress for all atoms was 0.03eV/Å. The energy convergence criterion was 1.0 × 10-5eV. To prevent recurring interactions between the layers, a vacuum layer with a thickness of 20Å was established in the Z-direction.

Influence of shear strain on the electronic properties of monolayers MoS2, WS2, and MoS2/WS2 vdW heterostructure.

This study investigates the dynamic stability of monolayers MoS2, WS2, and MoS2/WS2 van der Waals heterostructures (vdWHs) and the influence of shear strain on their electronic properties. The computational results of the binding energy and phonon dispersion demonstrate the excellent dynamic stability of MoS2/WS2 vdWHs. The MoS2/WS2 vdWH, with a type-II band alignment and an indirect bandgap, reduces electron-hole recombination, enhancing the efficiency and performance of optoelectronic devices. Under shear strain, the bandgap size and type of monolayers MoS2, WS2, and MoS2/WS2 vdWHs were effectively modulated, along with the interlayer charge redistribution in the MoS2/WS2 vdWHs. This work reveals the tunability of the electronic properties of monolayers MoS2, WS2, and MoS2/WS2 vdWHs under shear strain, offering new possibilities and solutions for developing optoelectronic devices, sensors, and related fields. This work employed the CASTEP module within the Materials Studio software package for first-principles calculations. Ultrasoft pseudopotentials were employed during geometry optimizations to account for ion-electron interactions using the GGA-PBE functional for exchange-correlation potentials. The electronic configurations of the S, Mo, and W atoms were chosen as their typical arrangements: (3s2p4), (4s2p6d55s1), and (5s2p6d46s2), respectively. A vacuum layer of 20Å was added to avoid interactions between the atomic layers. A cutoff energy of 500eV was set for structural optimization and self-consistent calculations, with k-point grids of 6 × 6 × 1 and 9 × 9 × 1. During the structural optimization process, the energy convergence criterion was set to 1 × 10-5eV, and the thresholds for interatomic forces and stresses were set to 0.01eV/Å and 0.01 GPa, respectively. Grimmer's DFT-D2 correction accounted for the interlayer vdW interactions in the MoS2/WS2 vdWH, while the phonon dispersion was calculated using the linear response method.

Energetics and stability of screw dislocations in magnesium: A first-principles study

Magnesium (Mg), as the lightest structural metal, suffers from poor ductility and formability. Although in literature, the cross-slips in Mg have been identified as the key factors that are decisive for ductility, there are still many controversies and ambiguities in these cross-slip processes, e.g., energy, stability, etc. In this study, we propose a force correction method to eliminate the surface effects, which thus effectively enhances the efficiency/accuracy of the first-principles DFT calculations of screw dislocations. Based on this method, both a and c+a screw dislocations are calculated with convergence carefully examined. Our results show that a dislocation on the Basal plane has a lower energy than on the Prism plane, by 62 meV/b. The Prism core is energetically unstable since no barrier appears in the Prism-Basal cross-slip path. However, the energy landscape around the Prism core is extremely flat, where the tiny configurational forces could be below the convergence criterion, making the Prism core obtainable in the atomistic simulations. Then for the c+a dislocation, the ground state is revealed to dissociate on the Pyramidal II plane. Since multiple metastable c+a core structures are found on the Pyramidal planes, the energy difference during the c+a cross-slip is thus within a range of 8–19 meV/b. All these findings here provide the basis and guidance for understanding and enhancing the ductility in Mg and Mg alloys.

HETerogeneous vectorized or Parallel (HETPv1.0): an updated inorganic heterogeneous chemistry solver for the metastable-state NH4+–Na+–Ca2+–K+–Mg2+–SO42−–NO3−–Cl−–H2O system based on ISORROPIA II

Abstract. We describe a new Fortran computer program to solve the system of equations for the NH4+–Na+–Ca2+–K+–Mg2+–SO42-–NO3-–Cl−–H2O system, based on the algorithms of ISORROPIA II. Specifically, the code solves the system of equations describing the “forward” (gas + aerosol input) metastable state but with algorithm improvements and corrections. These algorithm changes allow the code to deliver more accurate solution results in formal evaluations of accuracy of the roots of the systems of equations, while reducing processing time in practical applications by about 50 %. The improved solution performance results from several implementation improvements relative to the original ISORROPIA algorithms. These improvements include (i) the use of the “interpolate, truncate and project” (ITP) root-finding approach rather than bisection, (ii) the allowance of search interval endpoints as valid roots at the onset of a search, (iii) the use of a more accurate method to solve polynomial subsystems of equations, (iv) the elimination of negative concentrations during iterative solutions, (v) corrections for mass conservation enforcement, and (vi) several code structure improvements. The new code may be run in either a “vectorization” mode wherein a global convergence criterion is used across multiple tests within the same chemical subspace or a “by case-by-case” mode wherein individual test cases are solved with the same convergence criteria. The latter approach was found to be more efficient on the compiler tested here, but users of the code are recommended to test both options on their own systems. The new code has been constructed to explicitly conserve the input mass for all species considered in the solver and is provided as open-source Fortran shareware.

Numerical stability of the branched continued fraction expansion of Horn's hypergeometric function $H_4$

In this paper, we consider some numerical aspects of branched continued fractions as special families of functions to represent and expand analytical functions of several complex variables, including generalizations of hypergeometric functions. The backward recurrence algorithm is one of the basic tools of computation approximants of branched continued fractions. Like most recursive processes, it is susceptible to error growth. Each cycle of the recursive process not only generates its own rounding errors but also inherits the rounding errors committed in all the previous cycles. On the other hand, in general, branched continued fractions are a non-linear object of study (the sum of two fractional-linear mappings is not always a fractional-linear mapping). In this work, we are dealing with a confluent branched continued fraction, which is a continued fraction in its form. The essential difference here is that the approximants of the continued fraction are the so-called figure approximants of the branched continued fraction. An estimate of the relative rounding error, produced by the backward recurrence algorithm in calculating an nth approximant of the branched continued fraction expansion of Horn’s hypergeometric function H4, is established. The derivation uses the methods of the theory of branched continued fractions, which are essential in developing convergence criteria. The numerical examples illustrate the numerical stability of the backward recurrence algorithm.

Principal component analysis enables the design of deep learning potential precisely capturing LLZO phase transitions

AbstractThe development of accurate and efficient interatomic potentials using machine learning has emerged as an important approach in materials simulations and discovery. However, the systematic construction of diverse, converged training sets remains challenging. We develop a deep learning-based interatomic potential for the Li7La3Zr2O12 (LLZO) system. Our interatomic potential is trained using a diverse dataset obtained from databases and first-principles simulations. We propose using the coverage of the training and test sets as the convergence criteria for the training iterations, where the coverage is calculated by principal component analysis. This results in an accurate LLZO interatomic potential that can describe the structure and dynamical properties of LLZO systems meanwhile greatly reducing computational costs compared to density functional theory calculations. The interatomic potential accurately describes radial distribution functions and thermal expansion coefficient consistent with experiments. It also predicts the tetragonal-to-cubic phase transition behaviors of LLZO systems. Our work provides an efficient training strategy to develop accurate deep-learning interatomic potential for complex solid-state electrolyte materials, providing a promising simulation tool to accelerate solid-state battery design and applications.

Temporal numerical analysis of beeswax PCM melting in a cube geometry subjected to a constant wall temperature condition

The ability of phase change materials (PCM) to store thermal energy has gained wide application area, like battery thermal management, solar water desalination and many other. The melting process of beeswax phase change material within the cube geometry with constant wall temperature (65 °C) boundary condition has been investigated using solidification and melting model. The fluid flow and heat transfer governing equations are solved using second order finite volume scheme. A PRESTO algorithm is applied for pressure-velocity coupling. The convergence criteria of 10−10 have been selected for energy equation, while 10−8 is selected for both momentum and continuity equations. The results like percentage variation along length-height and height-width plane for transient liquid fraction and temperature has been plotted, along with velocity streamlines within the cube geometry. From the obtained results it is concluded that the melting fraction and temperature of beeswax PCM is different in different planes and the major factors which affect the complete melting process is wall temperature, and the geometry. A difference of more than 0.1 °C in temperature has been recorded between mid-length-height and height-width plane while a difference of more than 2% in liquid fraction of PCM is observed. Even the uniformity of temperature and liquid fraction is notably influenced and vary along length, height, and width of cube geometry. Thus, it is concluded that melting process of PCM may affect the ability to store and release the heat energy which further affect the performance parameters of applied physical system.

Ductility demands for stiffness-degrading SDOF systems under pulse-like ground motions of the 2023 Pazarcık (Kahramanmaraş) earthquake

This paper investigates the inelastic displacement ratios (IDRs) and displacement ductility demands of a wide range of single-degree-of-freedom (SDOF) systems subjected to pulse-like ground motions (GMs) of the 2023 Pazarcık (Kahramanmaraş) earthquake. A set of twenty-seven GMs characterized as pulse-like are utilized in the study. As-recorded velocity time histories of horizontal components are rotated over 90° at a step of 1° to attain the waveform with the largest peak ground velocity (PGV) over all horizontal orientations. Inelastic displacement ratio and displacement ductility spectra are computed through nonlinear response history analysis (RHA). Local amplifications of both spectra are observed at some periods. The results of this study show that large inelastic displacement and ductility demands are imposed on certain reinforced concrete (RC) structures. Finally, predictive models of the mean inelastic displacement ratio and mean ductility demand spectra (DDS) are developed based on the Gauss–Newton algorithm (GNA). The model provides a strong correlation between the computed and the estimated data, and sufficient convergence criteria. The results of this study collectively emphasize the necessity of integrating pulse-like GMs into future revisions of earthquake codes.

Bayesian reinforcement learning reliability analysis

A Bayesian reinforcement learning reliability method that combines Bayesian inference for the failure probability estimation and reinforcement learning-guided sequential experimental design is proposed. The reliability-oriented sequential experimental design is framed as a finite-horizon Markov decision process (MDP), with the associated utility function defined by a measure of epistemic uncertainty about Kriging-estimated failure probability, referred to as integrated probability of misclassification (IPM). On this basis, a one-step Bayes optimal learning function termed integrated probability of misclassification reduction (IPMR), along with a compatible convergence criterion, is defined. Three effective strategies are implemented to accelerate IPMR-informed sequential experimental design: (i) Analytical derivation of the inner expectation in IPMR, simplifying it to a single expectation. (ii) Substitution of IPMR with its upper bound IPMRU to avoid element-wise computation of its integrand. (iii) Rational pruning of both quadrature set and candidate pool in IPMRU to alleviate computer memory constraint. The efficacy of the proposed approach is demonstrated on two benchmark examples and two numerical examples. Results indicate that IPMRU facilitates a much more rapid reduction of IPM compared to other existing learning functions, while requiring much less computational time than IPMR itself. Therefore, the proposed reliability method offers a substantial advantage in both computational efficiency and accuracy, especially in complex dynamic reliability problems.

A framework for the analysis of skin sores disease using evolutionary intelligent computing approach

The most common and contagious bacterial skin disease i.e. skin sores (impetigo) mostly affects newborns and young children. On the face, particularly around the mouth and nose area, as well as on the hands and feet, it typically manifests as reddish sores. In this study, a neuro-evolutionary global algorithm is introduced to solve the dynamics of nonlinear skin sores disease model (SSDM) with the help of an artificial neural network. The global genetic algorithm is integrated with local sequential quadratic programming (GA-LSQP) to obtain the optimal solution for the proposed model. The designed differential model of skin sores disease is comprised of susceptible (S), infected (I), and recovered (R) categories. An activation function based neural network modeling is exploited for skin sores system through mean square error to achieve best trained weights. The integrated approach is validated and verified through the comparison of results of reference Adam strategy with absolute error analysis. The absolute error results give accuracy of around 10 − 11 to 10 − 5 , demonstrating the worthiness and efficacy of proposed algorithm. Additionally, statistical investigations in form of mean absolute deviation, root mean square error, and Theil’s inequality coefficient are exhibited to prove the consistency, stability, and convergence criteria of the integrated technique. The accuracy of the proposed solver has been examined from the smaller values of minimum, median, maximum, mean, semi-interquartile range, and standard deviation, which lie around 10 − 12 to 10 − 2 .

Current Status of Informed Consent Form for Acupotomy in Korean Medicine Hospitals and Development of a Standard Informed Consent Form Using Delphi Method

Objectives: This study was conducted to develop a standard acupotomy consent form that takes into account the unique characteristics of Korean Medicine. The study was motivated by the increasing importance of patient autonomy and the growing number of legal disputes related to medical malpractice in the clinical field of Korean Medicine.Methods: The analysis phase of the study involved a survey of the current status of acupotomy consent forms in Korean Medicine hospitals nationwide. The items of each form were analyzed based on the contents of the Medical law and the standard contract for medical procedures of the Fair Trade Commission (FTC). In the development and evaluation phase, the items and contents of the acupotomy consent form were evaluated using a 5-point Likert scale and content validity was assessed through two rounds of Delphi surveys. In the improvement phase, the contents of the consent form were revised based on the results of a survey of inpatient and outpatient patients in the Department of Acupuncture and Moxibustion at Pusan National University Korean Medicine Hospital, and real-time online meeting. The final version of the standard acupotomy consent form was completed after undergoing proofreading and corrections by a linguistics expert.Results: Only 30% of Korean Medicine hospitals have implemented acupotomy consent forms. The items of the consent forms did not fully include the items presented in the Medical act and the standard contract for medical procedures of the FTC. To address this issue, two rounds of Delphi surveys and a real-time discussion were conducted with a panel of 12 experts on 27 preliminary items of consent forms. The items and contents that met the criteria for content validity ratio, convergence, and consensus were derived. Based on the derived items and content, a standard acupotomy consent form was developed.Conclusions: The standard consent form for acupotomy is anticipated to ensure patient autonomy and enhance transparency and liability in acupotomy. Furthermore, it is expected to serve as evidence in case of medical disputes related to acupotomy and contribute as a reference document for the development of standard consents forms for various procedures of Korean Medicine. However, the limitations of the study include that the survey of consent forms was limited to only training hospitals of Korean Medicine, and the standard consent form is only applicable to adults in Korea. Future studies are needed to address these limitations.

Influences of Average Temperature Difference and Measurement Period on Estimation of In Situ Thermal Transmittance of Building Exterior Walls Using the Average Method of ISO 9869-1

Many studies have sought to overcome the two main limitations of the average method of ISO 9869-1—its long test duration and low accuracy. These studies reported that the reliability of the results is dependent on the temperature differences. This consensus was based on the results of studies that measured a few cases with specific temperature differences, and the convergence criteria utilized for the representative thermal transmittance (U-value) were rarely examined. This study analyzed the influence of the average temperature difference and test duration on the convergence characteristics and accuracy of U-value estimation using the average method. Data from a north-facing exterior wall with a theoretical U-value of 0.145 W/m2·K were measured between June 2022 and May 2023. The influences of different measurement conditions were analyzed for cases divided based on four measurement periods and 11 average air temperature differences. The findings show that an accurate U-value can be obtained from 7 days’ worth of measurement data with an average temperature difference of 10 °C or higher and that the improvement in accuracy is minimal under stricter conditions. To achieve a convergence probability of over 90% for temperature differences of 10 °C or greater, the second and third criteria required measurement periods of 7 and 15 days respectively.

HEAT TRANSFER ANALYSIS ON BASE OF HEAT SINK WITH UNIFORM HEAT GENERATION

The present work describes the important results of problem of combined conduction, convection and radiation from a rectangular heat sink base subjected to uniform internal heat generation in its base. The governing equations for temperature distribution within the base are obtained by a relevant energy balance between rate of heat generation, heat conducted, convected and radiated. The derived non-linear partial differential equations are converted into algebraic form using finite difference method with 2nd order accuracy. The obtained algebraic equations have been solved simultaneously by Gauss-siedel iterative method with stringent convergence criteria and a C code has been written for above purpose. The computational domain has been discretized uniformly in all directions. A grid convergence test has been carried out to optimize the size of element. A complete parametric study has been carried out to study the effect of material of heat sink, regime of convection and role of radiation on local temperature distribution and maximum heat sink base temperature. It has been observed that material with high conductivity decreases the local temperature gradient and thus the maximum temperature. The regime of convection has a great influence on maximum temperature of heat sink with 15K of drop in Tmax. for a change in flow regime from free convection to forced convection. A special study on exclusive role of convection on maximum temperature reveals that one should not ignore the role forced convection in heat dissipation. Key Words: Heat generation, Multimode heat transfer, Radiation

Significance of radiation on the Brinkman-type nanofluid with variable surface velocity embedding with porous matrix

The current flow phenomena based on the flow of water-based nanofluid corresponding to the variable surface velocity. Further, the electrically conducting fluid embedding with porous matrix with an inclusion of thermal radiation enriches the study as well. Because of the varied industrial applications for the use of nanoparticle concentration with radiating heat that is used in cooling process has significant role for the enhancement of heat transport properties. Besides to it in several other applications like engineering, biomedical, and nuclear science the contribution of nanoparticle shows its extensive properties. The main goal of the proposed investigation is to study the influence of thermal radiation on the Brinkman-type nanofluid in the presence of porous matrix. Further, the behavior of variable surface velocity enriches the study. The proposed designed time dependent model associated with various physical restrictions is taken care of analytically using Laplace Transformation Technique and their behavior is deliberated through graphs. However, the validation as well as convergence criteria of the present methodology correlate with the earlier investigation.

A Real Approximation to Riemann Hypothesis

This work present the requisites to define ζ(s) like an analytic function on real numbers; as well as a numerical evaluation made computationally to obtain criteria of convergence. By the other hand its discusses some algebraic identities to establish where the function zeta Riemann gives place to ζ(s) = 0

Structural, electronic and thermoelectric properties of monolayer TiSe2.

In this work the first-principles calculations of the structural, electronic and thermoelectric properties of monolayer TiSe2 are presented. The optimized lattice parameter of monolayer TiSe2 shows excellent agreement with the experimental value. The computed band structure and density of states calculations predict metallic nature of monolayer TiSe2 with overlapping of 0.44eV between the lowest conduction band and top valance band at high symmetry point M. The position of pseudogap formed by Ti-3d orbitals near the Fermi level confirms the mechanical stability of monolayer TiSe2. Due to the influence of positive strain (tensile strain), the Ti-Se bond length increases and the layer height decreases. The applied tensile strain changes the metallic nature of TiSe2 into a semiconductor with opening of bandgap. It has also been observed that the positions of conduction band minima and valance band maxima change with strain. The charge analysis shows that charge transfer from Ti to Se atom increases when tensile strain is applied, while an opposite trend is observed with compression. The computed thermoelectric coefficientsi.e. Seeback coefficient, power factor and figure of merit are in good agreement with the experimental data.The temperature dependence of these coefficientsis also reported. The density functional theory based calculations are reported employing the PBE-GGA ansatz using the plane wave-pseudopotential method embodied in the Quantum ESPRESSO package. The self-consistent field calculations are performed over a dense Monkhorst-Pack net of 12 × 12 × 1k-points. The energy convergence criteria for the self-consistent field calculation were set to 10-6 Ry/atom with a cutoff energy of 90 Ry. The thermoelectric properties are computed by combining the band structure calculations with the Boltzmann transport equation using Boltztrap2 peckage.

Finite Element modeling and convergence analysis of a new Biomimetic Branching Structure.

Branching structures are gaining popularity in the field of advanced structures and building design; they offer high performance in terms of strength and lightweight design, along with the flexibility and precision enabled by modern processing technologies like Additive Manufacturing. This paper provides a concise overview of a geometric design procedure for a novel ribbed class of structures which was previously developed by the authors as a biomimetic optimal Micro-architected dome. Hereinafter, linear lattice models are suggested to carry out structural calculations using the finite element method (FEM). The objective is to examine discretization thresholding and strain energy convergence criteria. Results show that convergence is reached for numbers of elements per leg, ranging from 2 to 6, depending on the geometrical configuration of the dome being studied. The strain energy balance also exposes the influence of each internal force on the total mechanical response of the structure, pinpointing bending moment and axial force as the main decisive factors. As a perspective, the study will focus on limit state design calculations and Analysis of how the local geometry influences the overall stability and strength of this new design.

Convergence properties of fine structure constant measurements using quasar absorption systems

ABSTRACT Searches for space–time variations of fundamental constants have entered an era of unprecedented precision. New, high-quality quasar spectra require increasingly refined analytical methods. In this paper, a continuation in a series to establish robust and unbiased methodologies, we explore how convergence criteria in non-linear least-squares optimization impact on quasar absorption system measurements of the fine structure constant α. Given previous claims for high-precision constraints, we critically examine the veracity of a so-called blinding approach, in which α is fixed at the terrestrial value during the model building process, releasing it as a free parameter only after the ‘final’ absorption system kinematic structure has been obtained. We show that this approach results in such small consecutive parameter steps during minimization that convergence is unlikely to be reached, even after as many as 1000 iterations. The fix is straightforward: α must be treated as a free parameter from the earliest possible stages of absorption system model building. The implication of the results presented here is that all previous measurements that have used initially fixed α should be reworked.

Perturbative variational quantum algorithms for material simulations

Reducing circuit depth is essential for implementing quantum simulations of electronic structure on near-term quantum devices. In this work, we propose a variational quantum eigensolver (VQE) based perturbation theory (PT) algorithm to accurately simulate electron correlation of periodic materials with shallow ansatz circuits, which are generated from adaptive derivative-assembled pseudo-trotter or qubit-excitation-based VQE calculations using a loose convergence criteria. Here, the major part of the electron correlation is described using the VQE ansatz circuit and the remaining correlation energy is described by either multireference or similarity transformation-based PT. Numerical results demonstrate that the new algorithms are able to accurately describe electron correlation of the LiH crystal with only one circuit parameter, in contrast with ~30 parameters required in the adaptive VQE to achieve the same accuracy. Meanwhile, for fixed-depth ansätze, e.g. unitary coupled cluster, we demonstrate that the VQE-based PT provides an appealing scheme to improve their accuracy.