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.

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.

Half-metallic ferromagneticWeyl fermions related to dynamic correlations in the zinc-blende compound VAs

The realization of 100%polarized topologicalWeyl fermions in half-metallic ferromagnets is of particular importance for fundamental research and spintronic applications.Here,we theoretically investigate the electronic and topological properties of the zinc-blende compound VAs,which was deemed as a half-metallic ferromagnet related to dynamic correlations.Based on the combination of density functional theory and dynamical mean field theory,we uncover that the half-metallic ferromagnet VAs exhibits attractive Weyl semimetallic behaviors which are very close to the Fermi level in the DFT+U regime with effect U values ranging from 1.5 eV to 2.5 eV.Meanwhile,we also investigate the magnetization-dependent topological properties;the results show that the change of magnetization directions only slightly affects the positions of Weyl points,which is attributed to the weak spin–orbital coupling effects.The topological surface states of VAs projected on semi-infinite(001)and(111)surfaces are investigated.The Fermi arcs of all Weyl points are clearly visible on the projected Fermi surfaces.Our findings suggest that VAs is a fully spin-polarized Weyl semimetal with many-body correlated effects in the effective U values range from 1.5 eV to 2.5 eV.

Finite Deformation, Finite Strain Nonlinear Dynamics and Dynamic Bifurcation in TVE Solids with Rheology

This paper presents a mathematical model consisting of conservation and balance laws (CBL) of classical continuum mechanics (CCM) and ordered rate constitutive theories in Lagrangian description derived using entropy inequality and the representation theorem for thermoviscoelastic solids (TVES) with rheology. The CBL and the constitutive theories take into account finite deformation and finite strain deformation physics and are based on contravariant deviatoric second Piola-Kirchhoff stress tensor and its work conjugate covariant Green’s strain tensor and their material derivatives of up to order m and n respectively. All published works on nonlinear dynamics of TVES with rheology are mostly based on phenomenological mathematical models. In rare instances, some aspects of CBL are used but are incorrectly altered to obtain mass, stiffness and damping matrices using space-time decoupled approaches. In the work presented in this paper, we show that this is not possible using CBL of CCM for TVES with rheology. Thus, the mathematical models used currently in the published works are not the correct description of the physics of nonlinear dynamics of TVES with rheology. The mathematical model used in the present work is strictly based on the CBL of CCM and is thermodynamically and mathematically consistent and the space-time coupled finite element methodology used in this work is unconditionally stable and provides solutions with desired accuracy and is ideally suited for nonlinear dynamics of TVES with memory. The work in this paper is the first presentation of a mathematical model strictly based on CBL of CCM and the solution of the mathematical model is obtained using unconditionally stable space-time coupled computational methodology that provides control over the errors in the evolution. Both space-time coupled and space-time decoupled finite element formulations are considered for obtaining solutions of the IVPs described by the mathematical model and are presented in the paper. Factors or the physics influencing dynamic response and dynamic bifurcation for TVES with rheology are identified and are also demonstrated through model problem studies. A simple model problem consisting of a rod (1D) of TVES material with memory fixed at one end and subjected to harmonic excitation at the other end is considered to study nonlinear dynamics of TVES with rheology, frequency response as well as dynamic bifurcation phenomenon.

Dynamic in situ reconstruction of NiSe_(2) promoted by interfacial Ce_(2)(CO_(3))_(2)O for enhanced water oxidation

Understanding and manipulating the structural evolution of water oxidation electrocatalysts lays the foundation to finetune their catalytic activity.Herein,we present a synthesis of NiSe_(2)-Ce_(2)(CO_(3))_(2)O heterostructure and demonstrate the efficacy of interfacial Ce_(2)(CO_(3))2O in promoting the formation of catalytically active centers to improve oxygen evolution activity.In-situ Raman spectroscopy shows that incorporation of Ce_(2)(CO_(3))2O into NiSe_(2) causes a cathodic shift of the Ni^(2+)→Ni~(3+) transition potential.Operando electrochemical impedance spectroscopy reveals that strong electronic coupling at heterogeneous interface accelerates charge transfer process.Furthermore,density functional theory calculations suggest that actual catalytic active species of NiOOH transformed from NiSe_(2),which is coupled with Ce_(2)(CO_(3))_(2)O,can optimize electronic structure and decrease the free energy barriers toward fast oxygen evolution reaction(OER) kinetics.Consequently,the resultant NiSe_(2)-Ce_(2)(CO_(3))_(2)O electrode exhibits remarkable electrocatalytic performance with low overpotentials(268/304 mV@50/100 mA cm^(-2)) and excellent stability(50 mA cm^(-2) for 120 h) in the alkaline electrolyte.This work emphasizes the significance of modulating the dynamic changes in developing efficient electrocatalyst.

Comparative study of nudged elastic band and molecular dynamics methods for diffusion kinetics in solid-state electrolytes

Considerable efforts are being made to transition current lithium-ion and sodium-ion batteries towards the use of solid-state electrolytes.Computational methods,specifically nudged elastic band(NEB)and molecular dynamics(MD)methods,provide powerful tools for the design of solid-state electrolytes.The MD method is usually the choice for studying the materials involving complex multiple diffusion paths or having disordered structures.However,it relies on simulations at temperatures much higher than working temperature.This paper studies the reliability of the MD method using the system of Na diffusion in MgO as a benchmark.We carefully study the convergence behavior of the MD method and demonstrate that total effective simulation time of 12 ns can converge the calculated diffusion barrier to about 0.01 eV.The calculated diffusion barrier is 0.31 eV from both methods.The diffusion coefficients at room temperature are 4.3×10^(-9) cm^(2)⋅s^(−1) and 2.2×10^(-9) cm^(2)⋅s^(−1),respectively,from the NEB and MD methods.Our results justify the reliability of the MD method,even though high temperature simulations have to be employed to overcome the limitation on simulation time.

Theoretical and numerical research on the dynamic launch response of carbon fiber composite cartridges

Understanding the dynamic response of composite material cartridges during the firing process is of great significance for improving their reliability and safety.A theoretical model describing the dynamic response of composite material cartridges is established based on the thick-walled cylinder theory and rate-dependent constitutive model of composite materials.The correctness of the theoretical model is validated through finite element simulations of cartridge deformation.The influence of chamber pressure and cartridge wall thickness on the cartridge's deformation process and stress distribution is analyzed.The results indicate that the primary deformation of composite material cartridges inside the chamber is elastic deformation.Compared to metal cartridges,composite material cartridges require higher pressure for touching-chamber and are more prone to developing gaps after unloading to ensure smooth extraction.During the deformation process,the touching-chamber behavior of the cartridge can improve the stress distribution.Under the same chamber pressure,the touching-chamber behavior can reduce the circumferential stress by approximately 30%.The inner wall surface of the cartridge is a critical area that requires attention.The touching-chamber behavior can be facilitated by appropriately reducing the cartridge wall thickness while ensuring overall strength.This study can provide guidance for the optimization design of composite material cartridges.

Insight of Natural Compounds Halimane Diterpenoids against Mycobacterium tuberculosis: Virtual Screening, DFT, Drug-Likeness, and Molecular Dynamics Approach

In the purpose to design novel antituberculosis (anti-TB) drugs agents against Mycobacterium tuberculosis (Mtb), we have built a molecular library around 42 Halimane Diterpenoids isolated from natural sources. Two Mtb enzymes drug targets (Mtb Mycothiol S-transferase and Mtb Homoserine transacetylase) have been adopted. The pharmacological potential was investigated through molecular docking, molecular dynamics simulation, density functional theory (gas phase and water) and ADMET analysis. Our results indicate that (2R,5R,6S)-1,2,3,4,5,6,7,8-octahydro-5-((E)-5-hydroxy-3-methylpent-3-enyl)-1,1,5,6-tetramethylnaphtha-lene-2-ol (compound 20) has displays higher docking score with each of the selected drug targets. In addition, this molecule exhibits a satisfactory drug potential activity and a good chemical reactivity. Its improved kinetic stability in the Mtb Mycothiol S-transferase enzyme reflects its suitability as a novel inhibitor of Mtb growth. This molecule has displayed a good absorption potential. Our results also show that its passive passage of the intestinal permeability barrier is more effective than that of first-line treatments (ethambutol, isoniazid). In the same way, this anti-TB druglikeness has shown to be able to cross the blood brain barrier.

Time/Space and Inertial System Reconsidered Based on the Adaptive Dynamical View

We have succeeded in 2-slit interference simulation by assuming that a travelling particle interacts with its environment, getting information on the environmental condition according to the adaptive dynamics by Ohya, thus proposed the possibility that the entanglement comes from the interaction with the environment (Ando et al., 2023). This concept means that there should be no isolated or inertial system other than our unique universe space. Taking this message into account and assuming that the signal velocity is constant against our unique universe space, we reconsidered the inertial system and relativity theory by Galilei and Einstein and found several misunderstandings and errors. Time delay and Lorentz shrinkage were derived similarly to the prediction by special relativity theory, but Lorentz transformation and 4-dimensional time/space view were not. They must have implicitly and unconsciously assumed that any signals transfer information without giving any influences to any systems different from our adaptive dynamical view. We propose that their relativity theories should be reinterpreted in view of adaptive dynamics.

Constructing a Teaching Evaluation Model for the Course of Beijing World Cultural Heritage Based on Dynamic Assessment Theory

The rapid development of international tourism has led to an increasing demand for English professionals. In order to meet this demand, universities have placed greater emphasis on the quality and level of teaching in the courses of tourism English. This paper proposes a dynamic evaluation model for tourism English courses, based on the principles of dynamic assessment theory, such as process-orientation, evaluation-teaching integration, and multiple interactions. Taking the course of Beijing World Cultural Heritage as an example, the model is instantiated to demonstrate the feasibility of applying dynamic assessment theory to tourism English courses and this model helps to provide a reference for the evaluation methods of English courses.

Representation Theory of Three-Dimensional Elliptical Crack Under Dynamic Loading

The relation between the normal displacement on the surface of a dynamical elliptical crack and the normal stress over the crack surface was studied. The three dimensional elastodynamic equations and Fourier Laplace transforms are used. Based on the influence function and the inversion of integral transforms, one can find that if the distribution of normal displacement on the surface of a dynamic elliptical crack is a polynomial of degree n in x 1 and x 2 , then the normal pressure acting over the ellipse is also a polynomial P n(x 1,x 2) of the same degree in x 1 and x 2 .

The Dynamic Equivalence Translation Theory in Film Name Translation

Eugene Nida’s dynamic equivalence translation theory has become a mainstream in translation theory field, and is found applied in various fields. The paper is to discuss its application in translating foreign film names.

Static and dynamic evolution of CO adsorption onγ-U(100)surface with different levels of Mo doping using DFT and AIMD calculations

Alloys of uranium and molybdenum are considered as the future of nuclear fuel and defense materials.However,surface corrosion is a fundamental problem in practical applications and storage.In this study,the static and dynamic evolution of carbon monoxide(CO)adsorption and dissociation onγ-U(100)surface with different Mo doping levels was investigated based on density functional theory and ab initio molecular dynamics.During the static calculation phase,parameters,such as adsorption energy,configuration,and Bader charge,were evaluated at all adsorption sites.Furthermore,the time-dependent behavior of CO molecule adsorption were investigated at the most favorable sites.The minimum energy paths for CO molecu-lar dissociation and atom migration were investigated using the transition state search method.The results demonstrated that the CO on the uranium surface mainly manifests as chemical adsorption before dissociation of the CO molecule.The CO molecule exhibited a tendency to rotate and tilt upright adsorption.However,it is difficult for CO adsorption on the surface in one of the configurations with CO molecule in vertical direction but oxygen(O)is closer to the surface.Bader charge illustrates that the charge transfers from slab atoms to the 2π*antibonding orbital of CO molecule and particularly occurs in carbon(C)atoms.The time is less than 100 fs for the adsorptions that forms embryos with tilt upright in dynamics evolution.The density of states elucidates that the overlapping hybridization of C and O 2p orbitals is mainly formed via the d orbitals of uranium and molybdenum(Mo)atoms in the dissociation and re-adsorption of CO molecule.In conclusion,Mo doping of the surface can decelerate the adsorption and dissociation of CO molecules.A Mo-doped surface,created through ion injection,enhanced the resistance to uranium-induced surface corrosion.

Kinematics and Dynamics Hessian Matrices of Manipulators Based on Screw Theory

The complexity of the kinematics and dynamics of a manipulator makes it necessary to simplify the modeling process.However,the traditional representations cannot achieve this because of the absence of coordinate invariance.Therefore,the coordinate invariant method is an important research issue.First,the rigid-body acceleration,the time derivative of the twist,is proved to be a screw,and its physical meaning is explained.Based on the twist and the rigid-body acceleration,the acceleration of the end-effector is expressed as a linear-bilinear form,and the kinematics Hessian matrix of the manipulator（represented by Lie bracket）is deduced.Further,Newton-Euler＇s equation is rewritten as a linear-bilinear form,from which the dynamics Hessian matrix of a rigid body is obtained.The formulae and the dynamics Hessian matrix are proved to be coordinate invariant.Referring to the principle of virtual work,the dynamics Hessian matrix of the parallel manipulator is gotten and the detailed dynamic model is derived.An index of dynamical coupling based on dynamics Hessian matrix is presented.In the end,a foldable parallel manipulator is taken as an example to validate the deduced kinematics and dynamics formulae.The screw theory based method can simplify the kinematics and dynamics of a manipulator,also the corresponding dynamics Hessian matrix can be used to evaluate the dynamical coupling of a manipulator.

Kinematics and Dynamics of Deployable Structures with Scissor-Like-Elements Based on Screw Theory

Because the deployable structures are complex multi-loop structures and methods of derivation which lead to simpler kinematic and dynamic equations of motion are the subject of research effort, the kinematics and dynamics of deployable structures with scissor-like-elements are presented based on screw theory and the principle of virtual work respectively. According to the geometric characteristic of the deployable structure examined, the basic structural unit is the common scissor-like-element（SLE）. First, a spatial deployable structure, comprised of three SLEs, is defined, and the constraint topology graph is obtained. The equations of motion are then derived based on screw theory and the geometric nature of scissor elements. Second, to develop the dynamics of the whole deployable structure, the local coordinates of the SLEs and the Jacobian matrices of the center of mass of the deployable structure are derived. Then, the equivalent forces are assembled and added in the equations of motion based on the principle of virtual work. Finally, dynamic behavior and unfolded process of the deployable structure are simulated. Its figures of velocity, acceleration and input torque are obtained based on the simulate results. Screw theory not only provides an efficient solution formulation and theory guidance for complex multi-closed loop deployable structures, but also extends the method to solve dynamics of deployable structures. As an efficient mathematical tool, the simper equations of motion are derived based on screw theory.

INVESTIGATION ON KANE DYNAMIC EQUATIONSBASED ON SCREW THEORY FOR OPEN-CHAIN MANIPULATORS

First,screw theory,product of exponential formulas and Jacobian matrix are introduced.Then definitions are given about active force wrench,inertial force wrench,partial velocity twist,generalized active force,and generalized inertial force according to screw theory.After that Kane dynamic equations based on screw theory for open-chain manipulators have been derived. Later on how to compute the partial velocity twist by geometrical method is illustrated. Finally the correctness of conclusions is verified by example.

Poisson theory and integration method for a dynamical system of relative motion

This paper focuses on studying the Poisson theory and the integration method of dynamics of relative motion. Equations of a dynamical system of relative motion in phase space are given. Poisson theory of the system is established. The Jacobi last multiplier of the system is defined, and the relation between the Jacobi last multiplier and the first integrals of the system is studied. Our research shows that for a dynamical system of relative motion, whose configuration is determined by n generalized coordinates, the solution of the system can be found by using the Jacobi last multiplier if （2n-1） first integrals of the system are known. At the end of the paper, an example is given to illustrate the application of the results.

ON SOME BASIC PRINCIPLES IN DYNAMIC THEORY OF ELASTIC MATERIALS WITH VOIDS

According to the basic idea of dual-complementarity,in a simple and unified way proposed by the author,some basic principles in dynamic theory of elastic materials with voids can be established sys- tematically.In this paper, an important integral relation in terms of convolutions is given,which can be con- sidered as the generalized principle of virtual work in mechanics.Based on this relation,it is possible not on- ly to obtain the principle of virtual work and the reciprocal theorem in dynamic theory of elastic materials with voids,but also to derive systematically the complementary functionals for the eight-field,six-field, four-field and two-field simplified Gurtin-type variational principles.Furthermore,with this approach,the in- trinsic relationship among various principles can be explained clearly.

Design and dynamic analysis of a scissors hoop-rib truss deployable antenna mechanism

As the support mechanism of space-borne antennas,space deployable antenna mechanism belongs to complex multi-closed-loop coupling mechanism,configuration design and dynamic analysis are more difficult than general parallel mechanism.In this paper,an unequal-length scissors mechanism(ULSM)is proposed by changing the position of the internal rotational joint through a basic scissors mechanism.A scissors hoop-rib truss deployable antenna mechanism(SHRTDAM)is constructed by replacing the parabolic rib with the ULSM.Kinematic analysis of SHRTDAM is conducted,and the degree of freedom(DOF)of the whole antenna mechanism is analyzed based on screw theory,the result showed that it has only one DOF.Velocity and acceleration characteristics of SHRTDAM are obtained by the screw derivative and rotation transformation.Based on Lagrange equation,dynamic model of this mechanism is established,the torque required to drive the mechanism is simulated and verified by Adams and MATLAB software.In addition,a ground experiment prototype of 1.5-m diameter was fabricated and a deployment test is conducted,which demonstrated the mobility and deployment performance of the whole mechanism.The mechanism proposed in this paper can provide a good reference for the design and analysis of large aperture space deployable antennas.

Foundations and Applications of Information Systems Dynamics

Although numerous advances have been made in information technology in the past decades,there is still a lack of progress in information systems dynamics(ISD),owing to the lack of a mathematical foundation needed to describe information and the lack of an analytical framework to evaluate information systems.The value of ISD lies in its ability to guide the design,development,application,and evaluation of largescale information system-of-systems(So Ss),just as mechanical dynamics theories guide mechanical systems engineering.This paper reports on a breakthrough in these fundamental challenges by proposing a framework for information space,improving a mathematical theory for information measurement,and proposing a dynamic configuration model for information systems.In this way,it establishes a basic theoretical framework for ISD.The proposed theoretical methodologies have been successfully applied and verified in the Smart Court So Ss Engineering Project of China and have achieved significant improvements in the quality and efficiency of Chinese court informatization.The proposed ISD provides an innovative paradigm for the analysis,design,development,and evaluation of large-scale complex information systems,such as electronic government and smart cities.