Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter

In traditional finite-temperature Kohn–Sham density functional theory(KSDFT),the partial occupation of a large number of high-energy KS eigenstates restricts the use of first-principles molecular dynamics methods at extremely high temperatures.However,stochastic density functional theory(SDFT)can overcome this limitation.Recently,SDFT and the related mixed stochastic–deterministic density functional theory,based on a plane-wave basis set,have been implemented in the first-principles electronic structure software ABACUS[Q.Liu and M.Chen,Phys.Rev.B 106,125132(2022)].In this study,we combine SDFT with the Born–Oppenheimer molecular dynamics method to investigate systems with temperatures ranging from a few tens of eV to 1000 eV.Importantly,we train machine-learning-based interatomic models using the SDFT data and employ these deep potential models to simulate large-scale systems with long trajectories.Subsequently,we compute and analyze the structural properties,dynamic properties,and transport coefficients of warm dense matter.

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.

Charge self-consistent dynamical mean field theory calculations incombination with linear combination of numerical atomic orbitalsframework based density functional theory

We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with densityfunctional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We implementedthe charge self-consistent DFT+DMFT formalism by interfacing a full-potential all-electron DFT code with threehybridization expansion-based continuous-time quantum Monte Carlo impurity solvers.The benchmarks on several 3d,4fand 5f strongly correlated electron systems validated our formalism and implementation.Furthermore,within the LCANOframework,our formalism is general and the code architecture is extensible,so it can work as a bridge merging differentLCNAO DFT packages and impurity solvers to do charge self-consistent DFT+DMFT calculations.

Intelligent Transformation: General Intelligence Theory

This paper aims to formalize a general definition of intelligence beyond human intelligence. We accomplish this by re-imagining the concept of equality as a fundamental abstraction for relation. We discover that the concept of equality = limits the sensitivity of our mathematics to abstract relationships. We propose a new relation principle that does not rely on the concept of equality but is consistent with existing mathematical abstractions. In essence, this paper proposes a conceptual framework for general interaction and argues that this framework is also an abstraction that satisfies the definition of Intelligence. Hence, we define intelligence as a formalization of generality, represented by the abstraction ∆∞Ο, where each symbol represents the concepts infinitesimal, infinite, and finite respectively. In essence, this paper proposes a General Language Model (GLM), where the abstraction ∆∞Ο represents the foundational relationship of the model. This relation is colloquially termed “The theory of everything”.

Contract Mechanism of Water Environment Regulation for Small and Medium Sized Enterprises Based on Optimal Control Theory

The small and scattered enterprise pattern in the county economy has formed numerous sporadic pollution sources, hindering the centralized treatment of the water environment, increasing the cost and difficulty of treatment. How enterprises can make reasonable decisions on their water environment behavior based on the external environment and their own factors is of great significance for scientifically and effectively designing water environment regulation mechanisms. Based on optimal control theory, this study investigates the design of contractual mechanisms for water environmental regulation for small and medium-sized enterprises. The enterprise is regarded as an independent economic entity that can adopt optimal control strategies to maximize its own interests. Based on the participation of multiple subjects including the government, enterprises, and the public, an optimal control strategy model for enterprises under contractual water environmental regulation is constructed using optimal control theory, and a method for calculating the amount of unit pollutant penalties is derived. The water pollutant treatment cost data of a paper company is selected to conduct empirical numerical analysis on the model. The results show that the increase in the probability of government regulation and public participation, as well as the decrease in local government protection for enterprises, can achieve the same regulatory effect while reducing the number of administrative penalties per unit. Finally, the implementation process of contractual water environmental regulation for small and medium-sized enterprises is designed.

A Function-Aware Mimic Defense Theory and Its Practice

In recent years,network attacks have been characterized by diversification and scale,which indicates a requirement for defense strategies to sacrifice generalizability for higher security.As the latest theoretical achievement in active defense,mimic defense demonstrates high robustness against complex attacks.This study proposes a Function-aware,Bayesian adjudication,and Adaptive updating Mimic Defense(FBAMD)theory for addressing the current problems of existing work including limited ability to resist unknown threats,imprecise heterogeneous metrics,and over-reliance on relatively-correct axiom.FBAMD incorporates three critical steps.Firstly,the common features of executors’vulnerabilities are obtained from the perspective of the functional implementation(i.e,input-output relationships extraction).Secondly,a new adjudication mechanism considering Bayes’theory is proposed by leveraging the advantages of both current results and historical confidence.Furthermore,posterior confidence can be updated regularly with prior adjudication information,which provides mimic system adaptability.The experimental analysis shows that FBAMD exhibits the best performance in the face of different types of attacks compared to the state-of-the-art over real-world datasets.This study presents a promising step toward the theo-retical innovation of mimic defense.

Functional microfluidics:theory,microfabrication,and applications

Microfluidic devices are composed of microchannels with a diameter ranging from ten to a few hundred micrometers.Thus,quite a small(10-9–10-18l)amount of liquid can be manipulated by such a precise system.In the past three decades,significant progress in materials science,microfabrication,and various applications has boosted the development of promising functional microfluidic devices.In this review,the recent progress on novel microfluidic devices with various functions and applications is presented.First,the theory and numerical methods for studying the performance of microfluidic devices are briefly introduced.Then,materials and fabrication methods of functional microfluidic devices are summarized.Next,the recent significant advances in applications of microfluidic devices are highlighted,including heat sinks,clean water production,chemical reactions,sensors,biomedicine,capillaric circuits,wearable electronic devices,and microrobotics.Finally,perspectives on the challenges and future developments of functional microfluidic devices are presented.This review aims to inspire researchers from various fields engineering,materials,chemistry,mathematics,physics,and more—to collaborate and drive forward the development and applications of functional microfluidic devices,specifically for achieving carbon neutrality.

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.

Prospect Theory Based Individual Irrationality Modelling and Behavior Inducement in Pandemic Control

Understanding and modeling individuals’behaviors during epidemics is crucial for effective epidemic control.However,existing research ignores the impact of users’irrationality on decision-making in the epidemic.Meanwhile,existing disease control methods often assume users’full compliance with measures like mandatory isolation,which does not align with the actual situation.To address these issues,this paper proposes a prospect theorybased framework to model users’decision-making process in epidemics and analyzes how irrationality affects individuals’behaviors and epidemic dynamics.According to the analysis results,irrationality tends to prompt conservative behaviors when the infection risk is low but encourages risk-seeking behaviors when the risk is high.Then,this paper proposes a behavior inducement algorithm to guide individuals’behaviors and control the spread of disease.Simulations and real user tests validate our analysis,and simulation results show that the proposed behavior inducement algorithm can effectively guide individuals’behavior.

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.

Local thermal conductivity of inhomogeneous nano-fluidic films:A density functional theory perspective

Combining the mean field Pozhar-Gubbins(PG)theory and the weighted density approximation,a novel method for local thermal conductivity of inhomogeneous fluids is proposed.The correlation effect that is beyond the mean field treatment is taken into account by the simulation-based empirical correlations.The application of this method to confined argon in slit pore shows that its prediction agrees well with the simulation results,and that it performs better than the original PG theory as well as the local averaged density model(LADM).In its further application to the nano-fluidic films,the influences of fluid parameters and pore parameters on the thermal conductivity are calculated and investigated.It is found that both the local thermal conductivity and the overall thermal conductivity can be significantly modulated by these parameters.Specifically,in the supercritical states,the thermal conductivity of the confined fluid shows positive correlation to the bulk density as well as the temperature.However,when the bulk density is small,the thermal conductivity exhibits a decrease-increase transition as the temperature is increased.This is also the case in which the temperature is low.In fact,the decrease-increase transition in both the small-bulk-density and low-temperature cases arises from the capillary condensation in the pore.Furthermore,smaller pore width and/or stronger adsorption potential can raise the critical temperature for condensation,and then are beneficial to the enhancement of the thermal conductivity.These modulation behaviors of the local thermal conductivity lead immediately to the significant difference of the overall thermal conductivity in different phase regions.

The “Dead Universe” Theory: Natural Separation of Galaxies Driven by the Remnants of a Supermassive Dead Universe

This article explores the dead universe theory as a novel interpretation for the origin and evolution of the universe, suggesting that our cosmos may have originated from the remnants of a preceding universe. This perspective challenges the conventional Big Bang theory, particularly concerning dark matter, the expansion of the universe, and the interpretation of phenomena such as gravitational waves.

Argа-Bilig theory in traditional Mongolian medicine:a theoretical and practical perspective

The concept of Arga and Bilig serves as a foundational principle in both ancient Mongolian philosophy and traditional Mongolian medicine (TMM). Arga, symbolized by brightness and associated with qualities of fire and activity, complements Bilig, symbolized by darkness and representing attributes of water and stillness. Together, these opposing forces permeate all aspects of existence, from the genesis of parenthood to the interplay of day and night. Understanding Arga-Bilig is crucial for diagnosing and treating diseases, as it illuminates the source of imbalance within the body. This review provides an overview of the significance of Arga-Bilig in Mongolian philosophy and its application in TMM, emphasizing the dynamic interplay of these opposing forces and their role in maintaining balance and harmony within the body.

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.

Foundations of the Scale-Symmetric Theory and the Illusory Total Width of the Off-Shell Higgs Bosons

Here we present the foundations of the Scale-Symmetric Theory (SST), i.e. the fundamental phase transitions of the initial inflation field, the atom-like structure of baryons and different types of black holes. Within SST we show that the transition from the nuclear strong interactions in the off-shell Higgs boson production to the nuclear weak interactions causes that the real total width of the Higgs boson from the Higgs line shape (i.e. 3.3 GeV) decreases to 4.3 MeV that is the illusory total width. Moreover, there appear some glueballs/condensates with the energy 3.3 GeV that accompany the production of the off-shell Higgs bosons.

The Fate of Supersymmetry in Quantum Field Theories

We analyze the significance of supersymmetry in two topological models and the standard model (SM). We conclude that the two topological field theory models favor hidden supersymmetry. The SM superpartners, instead, have not been found.

Corrigendum to“Atomic-scale electromagnetic theory bridging optics in microscopic world and macroscopic world”

The signs of the electric field markers in Figs.2 and 4 of the paper[Chin.Phys.B 32104211(2023)]have been corrected.These modifications do not affect the results derived in the paper.

The Nature of Inertia Explained Using the Field Theory

Analysis of free fall and acceleration of the mass on the Earth shows that using abstract entities such as absolute space or inertial space to explain mass dynamics leads to the violation of the principle of action and reaction. Many scientists including Newton, Mach, and Einstein recognized that inertial force has no reaction that originates on mass. Einstein calls the lack of reaction to the inertial force a serious criticism of the space-time continuum concept. Presented is the hypothesis that the inertial force develops in an interaction of two masses via the force field. The inertial force created by such a field has reaction force. The dynamic gravitational field predicted is strong enough to be detected in the laboratory. This article describes the laboratory experiment which can prove or disprove the hypothesis of the dynamic gravitational field. The inertial force, calculated using the equation for the dynamic gravitational field, agrees with the behavior of inertial force observed in the experiments on the Earth. The movement of the planets in our solar system calculated using that equation is the same as that calculated using Newton’s method. The space properties calculated by the candidate equation explain the aberration of light and the results of light propagation experiments. The dynamic gravitational field can explain the discrepancy between the observed velocity of stars in the galaxy and those predicted by Newton’s theory of gravitation without the need for the dark matter hypothesis.

The Place of Nursing Theory in the Management of Post-Operative Infections in a Hospital Environment: Case of Cibitoke District Hospital

Introduction: Post-operative infections, such as surgical site infections (SSIs), are a significant concern in healthcare settings. Nurses play a crucial role in the prevention and management of these infections. The use of nursing theory could contribute to the prevention of SSIs. The aim of this study was to evaluate the role of nursing theory in the management of surgical site infections (SSIs) in a hospital environment. Method: A cross-sectional study was conducted using descriptive and analytical methods to assess the role of nursing theory in the management of Post-operative infections (POI) in a hospital setting in October 2023. The study population consisted of nurses working in the Surgery, Emergency, and Maternity units at Cibitoke District Hospital. A sample size of 71 nurses working full or part time in the Surgery were invited to participate in this study. A questionnaire was used to collect the data, and SPSS version 21.0 software was used for analysis. Results: The study found that nursing theory did not have any statistically significant place in the management of POI (p-value = 0.523). However, the results showed that experience was the only significant factor influencing the management of POI (p-value = 0.004). This is explained by the analysis of the net effects of the explanatory variable where we noticed that those who had more experience were more likely to manage post-operative infections. The participants’ knowledge regarding nursing theory in the management was poor as they scored less than 30% in all the variables used to measure their knowledge. Conclusion: The study revealed that nurses’ knowledge of nursing theories and their applications in the management of SSIs was poor. Continuing professional development, curriculum review, and in-service training were highly recommended.

Distributed Matching Theory-Based Task Re-Allocating for Heterogeneous Multi-UAV Edge Computing

Many efforts have been devoted to efficient task scheduling in Multi-Unmanned Aerial Vehicle(UAV)edge computing.However,the heterogeneity of UAV computation resource,and the task re-allocating between UAVs have not been fully considered yet.Moreover,most existing works neglect the fact that a task can only be executed on the UAV equipped with its desired service function(SF).In this backdrop,this paper formulates the task scheduling problem as a multi-objective task scheduling problem,which aims at maximizing the task execution success ratio while minimizing the average weighted sum of all tasks’completion time and energy consumption.Optimizing three coupled goals in a realtime manner with the dynamic arrival of tasks hinders us from adopting existing methods,like machine learning-based solutions that require a long training time and tremendous pre-knowledge about the task arrival process,or heuristic-based ones that usually incur a long decision-making time.To tackle this problem in a distributed manner,we establish a matching theory framework,in which three conflicting goals are treated as the preferences of tasks,SFs and UAVs.Then,a Distributed Matching Theory-based Re-allocating(DiMaToRe)algorithm is put forward.We formally proved that a stable matching can be achieved by our proposal.Extensive simulation results show that Di Ma To Re algorithm outperforms benchmark algorithms under diverse parameter settings and has good robustness.