Optimized numerical density functional theory calculation of rotationally symmetric jellium model systems

In real space density functional theory calculations,the effective potential depends on the electron density,requiring self-consistent iterations,and numerous integrals at each step,making the process time-consuming.In our research,we propose an optimization method to expedite density functional theory(DFT)calculations for systems with large aspect ratios,such as metallic nanorods,nanowires,or scanning tunneling microscope tips.This method focuses on employing basis set to expand the electron density,Coulomb potential,and exchange-correlation potential.By precomputing integrals and caching redundant results,this expansion streamlines the integration process,significantly accelerating DFT computations.As a case study,we have applied this optimization to metallic nanorod systems of various radii and lengths,obtaining corresponding ground-state electron densities and potentials.

A new method for evaluating the firing precision of multiple launch rocket system based on Bayesian theory

How to effectively evaluate the firing precision of weapon equipment at low cost is one of the core contents of improving the test level of weapon system.A new method to evaluate the firing precision of the MLRS considering the credibility of simulation system based on Bayesian theory is proposed in this paper.First of all,a comprehensive index system for the credibility of the simulation system of the firing precision of the MLRS is constructed combined with the group analytic hierarchy process.A modified method for determining the comprehensive weight of the index is established to improve the rationality of the index weight coefficients.The Bayesian posterior estimation formula of firing precision considering prior information is derived in the form of mixed prior distribution,and the rationality of prior information used in estimation model is discussed quantitatively.With the simulation tests,the different evaluation methods are compared to validate the effectiveness of the proposed method.Finally,the experimental results show that the effectiveness of estimation method for firing precision is improved by more than 25%.

The First Five Years of a Phase Theory for Complex Systems and Networks

In this paper,we review the development of a phase theory for systems and networks in its first five years,represented by a trilogy:Matrix phases and their properties;The MIMO LTI system phase response,its physical interpretations,the small phase theorem,and the sectored real lemma;The synchronization of a multi-agent network using phase alignment.Towards the end,we also summarize a list of ongoing research on the phase theory and speculate what will happen in the next five years.

Risk assessment of high-speed railway CTC system based on improved game theory and cloud model

Purpose-In order to solve the problem of inaccurate calculation of index weights,subjectivity and uncertainty of index assessment in the risk assessment process,this study aims to propose a scientific and reasonable centralized traffic control(CTC)system risk assessment method.Design/methodologylapproach-First,system-theoretic process analysis(STPA)is used to conduct risk analysis on the CTC system and constructs risk assessment indexes based on this analysis.Then,to enhance the accuracy of weight calculation,the fuzzy analytical hierarchy process(FAHP),fuzzy decision-making trial and evaluation laboratory(FDEMATEL)and entropy weight method are employed to calculate the subjective weight,relative weight and objective weight of each index.These three types of weights are combined using game theory to obtain the combined weight for each index.To reduce subjectivity and uncertainty in the assessment process,the backward cloud generator method is utilized to obtain the numerical character(NC)of the cloud model for each index.The NCs of the indexes are then weighted to derive the comprehensive cloud for risk assessment of the CTC system.This cloud model is used to obtain the CTC system's comprehensive risk assessment.The model's similarity measurement method gauges the likeness between the comprehensive risk assessment cloud and the risk standard cloud.Finally,this process yields the risk assessment results for the CTC system.Findings-The cloud model can handle the subjectivity and fuzziness in the risk assessment process well.The cloud model-based risk assessment method was applied to the CTC system risk assessment of a railway group and achieved good results.Originality/value-This study provides a cloud model-based method for risk assessment of CTC systems,which accurately calculates the weight of risk indexes and uses cloud models to reduce uncertainty and subjectivity in the assessment,achieving effective risk assessment of CTC systems.It can provide a reference and theoretical basis for risk management of the CTC system.

Digital Human Rights from the Perspective of System Theory——Concept Definition, Social Function, and Constitutional Basis

The three core issues in the“digital human rights”debate are whether“digital human rights”are possible,necessary,and feasible.Both sides of the debate focus on discovering the value of“digital human rights”to individuals from a semantic level,but ignore the significance of“digital human rights”to the whole society and its subsystems at the level of social structure.By introducing Niklas Luhmann's System Theory,this observation blind spot can be eliminated.Fundamental rights are devoted to directly shaping not a physiological-psychological“individual”as a social environment but a social“person”that can be included by social systems.It is clear that digital human rights are the right to participate in digital communication of a“human”as a“person”,so they are possible in terms of conceptual definition.Digital human rights can help“people”lower the threshold for participation in digital communication,limit the excessive expansion of social systems,and promote the free and complete expression of body and mind,so they are necessary for social functions.There are limitations in the existing two ideas of“incorporating digital human rights into the constitution”.Based on the new construction idea of System Theory of Law,digital human rights as the right to participate in digital communication can be typified into digital communication in social sub-fields such as politics,economy,science,and art.The right to participate constructs a complete digital human rights system,making it feasible on the basis of the constitution.

The Dynamic System Theory of Legal Protection for Personal Information Rights Infringement

The advent of the big data era has presented unprecedented challenges to remedies for personal information infringement in areas such as damage assessment,proof of causation,determination of illegality,fault assessment,and liability.Traditional tort law is unable to provide a robust response for these challenges,which severely hinders human rights protection in the digital society.The dynamic system theory represents a third path between fixed constitutive elements and general clauses.It both overcomes the rigidity of the“allor-nothing”legal effect evaluation mechanism of the“element-effect”model and avoids the uncertainty of the general clause model.It can effectively enhance the flexibility of the legal system in responding to social changes.In light of this,it is necessary to construct a dynamic foundational evaluation framework for personal information infringement under the guidance of the dynamic system theory.By relying on the dynamic interplay effect of various foundational evaluation elements,this framework can achieve a flexible evaluation of the constitutive elements of liability and the legal effects of liability for personal information infringement.Through this approach,the crisis of personal information infringement in the era of big data can be mitigated,and the realization of personal information rights as digital human rights can be promoted.

Enhancing the resolution of sparse rock property measurements using machine learning and random field theory

The travel time of rock compressional waves is an essential parameter used for estimating important rock properties,such as porosity,permeability,and lithology.Current methods,like wireline logging tests,provide broad measurements but lack finer resolution.Laboratory-based rock core measurements offer higher resolution but are resource-intensive.Conventionally,wireline logging and rock core measurements have been used independently.This study introduces a novel approach that integrates both data sources.The method leverages the detailed features from limited core data to enhance the resolution of wireline logging data.By combining machine learning with random field theory,the method allows for probabilistic predictions in regions with sparse data sampling.In this framework,12 parameters from wireline tests are used to predict trends in rock core data.The residuals are modeled using random field theory.The outcomes are high-resolution predictions that combine both the predicted trend and the probabilistic realizations of the residual.By utilizing unconditional and conditional random field theories,this method enables unconditional and conditional simulations of the underlying high-resolution rock compressional wave travel time profile and provides uncertainty estimates.This integrated approach optimizes the use of existing core and logging data.Its applicability is confirmed in an oil project in West China.

Transient response of doubly-curved bio-inspired composite shells resting on viscoelastic foundation subject to blast load using improved first-order shear theory and isogeometric approach

Investigating natural-inspired applications is a perennially appealing subject for scientists. The current increase in the speed of natural-origin structure growth may be linked to their superior mechanical properties and environmental resilience. Biological composite structures with helicoidal schemes and designs have remarkable capacities to absorb impact energy and withstand damage. However, there is a dearth of extensive study on the influence of fiber redirection and reorientation inside the matrix of a helicoid structure on its mechanical performance and reactivity. The present study aimed to explore the static and transient responses of a bio-inspired helicoid laminated composite(B-iHLC) shell under the influence of an explosive load using an isomorphic method. The structural integrity of the shell is maintained by a viscoelastic basis known as the Pasternak foundation, which encompasses two coefficients of stiffness and one coefficient of damping. The equilibrium equations governing shell dynamics are obtained by using Hamilton's principle and including the modified first-order shear theory,therefore obviating the need to employ a shear correction factor. The paper's model and approach are validated by doing numerical comparisons with respected publications. The findings of this study may be used in the construction of military and civilian infrastructure in situations when the structure is subjected to severe stresses that might potentially result in catastrophic collapse. The findings of this paper serve as the foundation for several other issues, including geometric optimization and the dynamic response of similar mechanical structures.

Assessment of challenges and strategies for driving energy transitions in emerging markets:A socio-technological systems perspective

The pursuit of improved quality of life standards has significantly influenced the contemporary mining model in the 21st century.This era is witnessing an unprecedented transformation driven by pressing concerns related to sustainability,climate change,the just energy transition,dynamic operating environments,and complex social challenges.Such transitions present both opportunities and obstacles.The aim of this study is to provide an extensive literature review on energy transition to identify the challenges and strategies associated with navigating transformations in energy systems.Understanding these transformations is particularly critical in the face of the severe consequences of global warming,where an accelerated energy transition is viewed as a universal remedy.Adopting a socio-technological systems perspective,specifically through the application of Actor Network Theory(ANT),this research provides a theoretical foundation while categorising challenges into five distinct domains and outlining strategies across these different dimensions.These insights are specifically tailored for emerging market countries to effectively navigate energy transition while fostering the development of resilient societies.Furthermore,our findings highlight that energy transition encompasses more than a mere technological shift;it entails fundamental changes in various systemic socio-economic imperatives.Through focusing on the role of social structures in transitions,this study makes a significant and innovative contribution to ANT,which has historically been criticised for its limited acknowledgement of social structures.Consequently,we propose an emerging market energy transition framework,which not only addresses technological aspects,but also integrates social considerations.This framework paves the way for future research and exploration of energy transition dynamics.The outcomes of this study offer valuable insights to policymakers,researchers,and practitioners engaged in the mining industry,enabling them to comprehend the multifaceted challenges involved and providing practical strategies for effective resolution.Through incorporating the social dimension into the analysis,we enhance the understanding of the complex nature of energy system transformations,facilitating a more holistic approach towards achieving sustainable and resilient energy transitions in emerging markets and beyond.

Timing theory integrated nursing combined behavior change integrated theory of nursing on primiparous influence

BACKGROUND The comprehension and utilization of timing theory and behavior change can offer a more extensive and individualized provision of support and treatment alternatives for primipara.This has the potential to enhance the psychological well-being and overall quality of life for primipara,while also furnishing healthcare providers with efficacious interventions to tackle the psychological and physiological obstacles encountered during the stages of pregnancy and postpartum.AIM To explore the effect of timing theory combined with behavior change on selfefficacy,negative emotions and quality of life in patients with primipara.METHODS A total of 80 primipara cases were selected and admitted to our hospital between August 2020 and May 2022.These cases were divided into two groups,namely the observation group and the control group,with 40 cases in each group.The nursing interventions differed between the two groups,with the control group receiving routine nursing and the observation group receiving integrated nursing based on the timing theory and behavior change.The study aimed to compare the pre-and post-nursing scores of Chinese Perceived Stress Scale(CPSS),Edinburgh Postpartum Depression Scale(EPDS),Self-rating Anxiety Scale(SAS),breast milk knowledge,self-efficacy,and SF-36 quality of life in both groups.RESULTS After nursing,the CPSS,EPDS,and SAS scores of the two groups was significantly lower than that before nursing,and the CPSS,EPDS,and SAS scores of the observation group was significantly lower than that of the control group(P=0.002,P=0.011,and P=0.001 respectively).After nursing,the breastfeeding knowledge mastery,selfefficacy,and SF-36 quality of life scores was significantly higher than that before nursing,and the breastfeeding knowledge mastery(P=0.013),self-efficacy(P=0.008),and SF-36 quality of life(P=0.011)scores of the observation group was significantly higher than that of the control group.CONCLUSION The integration of timing theory and behavior change integrated theory has been found to be an effective approach in alleviating negative mood and stress experienced by primipara individuals,while also enhancing their selfefficacy and overall quality of life.This study focuses on the key concepts of timing theory,behavior change,primipara individuals,negative mood,and quality of life.

Evaluation method and optimization strategies of resilience for air&space defense system of systems based on kill network theory and improved self-information quantity

Resilience of air&space defense system of systems(SoSs)is critical to national air defense security.However,the research on it is still scarce.In this study,the resilience of air&space defense SoSs is firstly defined and the kill network theory is established by combining super network and kill chain theory.Two cases of the SoSs are considered:(a)The kill chains are relatively homogenous;(b)The kill chains are relatively heterogenous.Meanwhile,two capability assessment methods,which are based on the number of kill chains and improved self-information quantity,respectively,are proposed.The improved self-information quantity modeled based on nodes and edges can achieve qualitative and quantitative assessment of the combat capability by using linguistic Pythagorean fuzzy sets.Then,a resilient evaluation index consisting of risk response,survivability,and quick recovery is proposed accordingly.Finally,network models for regional air defense and anti-missile SoSs are established respectively,and the resilience measurement results are verified and analyzed under different attack and recovery strategies,and the optimization strategies are also proposed.The proposed theory and method can meet different demands to evaluate combat capability and optimize resilience of various types of air&space defense and similar SoSs.

Density functional theory study of B- and Si-doped carbons and their adsorption interactions with sulfur compounds

Understanding the adsorption interactions between carbon materials and sulfur compounds has far-reaching impacts,in addition to their well-known important role in energy storage and conversion,such as lithium-ion batteries.In this paper,properties of intrinsic B or Si single-atom doped,and B-Si codoped graphene(GR)and graphdiyne(GDY)were investigated by using density functional theory-based calculations,in which the optimal doping configurations were explored for potential applications in adsorbing sulfur compounds.Results showed that both B or Si single-atom doping and B-Si codoping could substantially enhance the electron transport properties of GR and GDY,improving their surface activity.Notably,B and Si atoms displayed synergistic effects for the codoped configurations,where B-Si codoped GR/GDY exhibited much better performance in the adsorption of sulfurcontaining chemicals than single-atom doped systems.In addition,results demonstrated that,after B-Si codoping,the adsorption energy and charge transfer amounts of GDY with sulfur compounds were much larger than those of GR,indicating that B-Si codoped GDY might be a favorable material for more effectively interacting with sulfur reagents.

Langmuir-Schaefer Film Investigation and Density Functional Theory Band Gap Calculations of Calix[n]arene-Para-Aminobenzoic Acid for Drug Nanosensor Application

Calix[n]arenes was utilized to detect PABA,the primary sunscreen component.This study investigates the interaction of calix[4]arene(C4),calix[6]arene(C6),and PABA using the Langmuir method and first-principle density functional theory(DFT).Using the Langmuir-Schaefer(LS)technique,an ultrathin film composed of calix[n]arenes and their complexes with PABA was deposited on various substrates.Based on the Langmuir study,the PABA molecule was bonded to the lower rims of both C4 and C6 with the host-guest ratio of 1:1.All of the LS films formed were then characterized by ultravioletvisible spectroscopy(UV-Vis),Fourier-transform infrared spectroscopy(FTIR)and carbon,hydrogen,nitrogen,sulfur elemental analyzer(CHNS).The band gap reduction obtained in the DFT study denotes the charge transfer interaction with promising reactivity between the calix[n]arenes and PABA.The sensing of PABA by C4 and C6 is successful based on the formation of bonding between them due to the hosts’effective trapping capacity.The outcomes of this study could be applied to drug delivery systems for future pharmaceutical and medical applications.

Parameter Estimation of a Valve-Controlled Cylinder System Model Based on Bench Test and Operating Data Fusion

The accurate estimation of parameters is the premise for establishing a high-fidelity simulation model of a valve-controlled cylinder system.Bench test data are easily obtained,but it is challenging to emulate actual loads in the research on parameter estimation of valve-controlled cylinder system.Despite the actual load information contained in the operating data of the control valve,its acquisition remains challenging.This paper proposes a method that fuses bench test and operating data for parameter estimation to address the aforementioned problems.The proposed method is based on Bayesian theory,and its core is a pool fusion of prior information from bench test and operating data.Firstly,a system model is established,and the parameters in the model are analysed.Secondly,the bench and operating data of the system are collected.Then,the model parameters and weight coefficients are estimated using the data fusion method.Finally,the estimated effects of the data fusion method,Bayesian method,and particle swarm optimisation(PSO)algorithm on system model parameters are compared.The research shows that the weight coefficient represents the contribution of different prior information to the parameter estimation result.The effect of parameter estimation based on the data fusion method is better than that of the Bayesian method and the PSO algorithm.Increasing load complexity leads to a decrease in model accuracy,highlighting the crucial role of the data fusion method in parameter estimation studies.

Island biogeography theory and the habitat heterogeneity jointly explain global patterns of Rhododendron diversity

Mountain biodiversity is of great importance to biogeography and ecology.However,it is unclear what ecological and evolutionary processes best explain the generation and maintenance of its high levels of species diversity.In this study,we determined which of six common hypotheses(e.g.,climate hypotheses,habitat heterogeneity hypothesis and island biogeography theory)best explain global patterns of species diversity in Rhododendron.We found that Rhododendron diversity patterns were most strongly explained by proxies of island biogeography theory(i.e.,mountain area)and habitat heterogeneity(i.e.,elevation range).When we examined other relationships important to island biogeography theory,we found that the planimetric area and the volume of mountains were positively correlated with the Rhododendron diversity,whereas the‘mountains-to-mainland’distance was negatively correlated with Rhododendron diversity and shared species.Our findings demonstrate that Rhododendron diversity can be explained by island biogeography theory and habitat heterogeneity,and mountains can be regarded as islands which supported island biogeography theory.

Bipartite consensus problems of Lurie multi-agent systems over signed graphs: A contraction approach

This paper examines the bipartite consensus problems for the nonlinear multi-agent systems in Lurie dynamics form with cooperative and competitive communication between different agents. Based on the contraction theory, some new conditions for the nonlinear Lurie multi-agent systems reaching bipartite leaderless consensus and bipartite tracking consensus are presented. Compared with the traditional methods, this approach degrades the dimensions of the conditions, eliminates some restrictions of the system matrix, and extends the range of the nonlinear function. Finally, two numerical examples are provided to illustrate the efficiency of our results.

Single-photon scattering and quantum entanglement of two giant atoms with azimuthal angle differences in a waveguide system

We theoretically investigate coherent scattering of single photons and quantum entanglement of two giant atoms with azimuthal angle differences in a waveguide system.Using the real-space Hamiltonian,analytical expressions are derived for the transport spectra scattered by these two giant atoms with four azimuthal angles.Fano-like resonance can be exhibited in the scattering spectra by adjusting the azimuthal angle difference.High concurrence of the entangled state for two atoms can be implemented in a wide angle-difference range,and the entanglement of the atomic states can be switched on/off by modulating the additional azimuthal angle differences from the giant atoms.This suggests a novel handle to effectively control the single-photon scattering and quantum entanglement.

Hydrodynamic Performance of An Integrated System of Breakwater and A Multi-Chamber OWC Wave Energy Converter

A multi-chamber oscillating water column wave energy converter(OWC-WEC)integrated to a breakwater is investigated.The hydrodynamic characteristics of the device are analyzed using an analytical model based on the linear potential flow theory.A pneumatic model is employed to investigate the relationship between the air mass flux in the chamber and the turbine characteristics.The effects of chamber width,wall draft and wall thickness on the hydrodynamic performance of a dual-chamber OWC-WEC are investigated.The results demonstrate that the device,with a smaller front wall draft and a wider rear chamber exhibits a broader effective frequency bandwidth.The device with a chamber-width-ratio of 1:3 performs better in terms of power absorption.Additionally,results from the analysis of a triplechamber OWC-WEC demonstrate that reducing the front chamber width and increasing the rearward chamber width can improve the total performance of the device.Increasing the number of chambers from 1 to 2 or 3 can widen the effective frequency bandwidth.

Comparative study on phase transition behaviors of fractional molecular field theory and random-site Ising model

Fractional molecular field theory(FMFT)is a phenomenological theory that describes phase transitions in crystals with randomly distributed components,such as the relaxor-ferroelectrics and spin glasses.In order to verify the feasibility of this theory,this paper fits it to the Monte Carlo simulations of specific heat and susceptibility versus temperature of two-dimensional(2D)random-site Ising model(2D-RSIM).The results indicate that the FMFT deviates from the 2D-RSIM significantly.The main reason for the deviation is that the 2D-RSIM is a typical system of component random distribution,where the real order parameter is spatially heterogeneous and has no symmetry of space translation,but the basic assumption of FMFT means that the parameter is spatially uniform and has symmetry of space translation.

Sensitivity impacts owing to the variations in the type of zero-range pairing forces on the fission properties using the density functional theory

Using the Skyrme density functional theory,potential energy surfaces of^(240)Pu with constraints on the axial quadrupole and octupole deformations(q_(20)and q_(30))were calculated.The volume-like and surface-like pairing forces,as well as a combination of these two forces,were used for the Hartree–Fock–Bogoliubov approximation.Variations in the least-energy fission path,fission barrier,pairing energy,total kinetic energy,scission line,and mass distribution of the fission fragments based on the different forms of the pairing forces were analyzed and discussed.The fission dynamics were studied based on the timedependent generator coordinate method plus the Gaussian overlap approximation.The results demonstrated a sensitivity of the mass and charge distributions of the fission fragments on the form of the pairing force.Based on the investigation of the neutron-induced fission of^(239)Pu,among the volume,mixed,and surface pairing forces,the mixed pairing force presented a good reproduction of the experimental data.