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.

Enhancing the Interaction of Carbon Nanotubes by Metal-Organic Decomposition with Improved Mechanical Strength and Ultra-Broadband EMI Shielding Performance

The remarkable properties of carbon nanotubes(CNTs)have led to promising applications in the field of electromagnetic inter-ference(EMI)shielding.However,for macroscopic CNT assemblies,such as CNT film,achieving high electrical and mechanical properties remains challenging,which heavily depends on the tube-tube interac-tions of CNTs.Herein,we develop a novel strategy based on metal-organic decomposition(MOD)to fabricate a flexible silver-carbon nanotube(Ag-CNT)film.The Ag particles are introduced in situ into the CNT film through annealing of MOD,leading to enhanced tube-tube interactions.As a result,the electrical conductivity of Ag-CNT film is up to 6.82×10^(5) S m^(-1),and the EMI shielding effectiveness of Ag-CNT film with a thickness of~7.8μm exceeds 66 dB in the ultra-broad frequency range(3-40 GHz).The tensile strength and Young’s modulus of Ag-CNT film increase from 30.09±3.14 to 76.06±6.20 MPa(~253%)and from 1.12±0.33 to 8.90±0.97 GPa(~795%),respectively.Moreover,the Ag-CNT film exhibits excellent near-field shield-ing performance,which can effectively block wireless transmission.This innovative approach provides an effective route to further apply macroscopic CNT assemblies to future portable and wearable electronic devices.

Deep Neural Network Architecture Search via Decomposition-Based Multi-Objective Stochastic Fractal Search

Deep neural networks often outperform classical machine learning algorithms in solving real-world problems.However,designing better networks usually requires domain expertise and consumes significant time and com-puting resources.Moreover,when the task changes,the original network architecture becomes outdated and requires redesigning.Thus,Neural Architecture Search(NAS)has gained attention as an effective approach to automatically generate optimal network architectures.Most NAS methods mainly focus on achieving high performance while ignoring architectural complexity.A myriad of research has revealed that network performance and structural complexity are often positively correlated.Nevertheless,complex network structures will bring enormous computing resources.To cope with this,we formulate the neural architecture search task as a multi-objective optimization problem,where an optimal architecture is learned by minimizing the classification error rate and the number of network parameters simultaneously.And then a decomposition-based multi-objective stochastic fractal search method is proposed to solve it.In view of the discrete property of the NAS problem,we discretize the stochastic fractal search step size so that the network architecture can be optimized more effectively.Additionally,two distinct update methods are employed in step size update stage to enhance the global and local search abilities adaptively.Furthermore,an information exchange mechanism between architectures is raised to accelerate the convergence process and improve the efficiency of the algorithm.Experimental studies show that the proposed algorithm has competitive performance comparable to many existing manual and automatic deep neural network generation approaches,which achieved a parameter-less and high-precision architecture with low-cost on each of the six benchmark datasets.

Sparse Modal Decomposition Method Addressing Underdetermined Vortex-Induced Vibration Reconstruction Problem for Marine Risers

When investigating the vortex-induced vibration(VIV)of marine risers,extrapolating the dynamic response on the entire length based on limited sensor measurements is a crucial step in both laboratory experiments and fatigue monitoring of real risers.The problem is conventionally solved using the modal decomposition method,based on the principle that the response can be approximated by a weighted sum of limited vibration modes.However,the method is not valid when the problem is underdetermined,i.e.,the number of unknown mode weights is more than the number of known measurements.This study proposed a sparse modal decomposition method based on the compressed sensing theory and the Compressive Sampling Matching Pursuit(Co Sa MP)algorithm,exploiting the sparsity of VIV in the modal space.In the validation study based on high-order VIV experiment data,the proposed method successfully reconstructed the response using only seven acceleration measurements when the conventional methods failed.A primary advantage of the proposed method is that it offers a completely data-driven approach for the underdetermined VIV reconstruction problem,which is more favorable than existing model-dependent solutions for many practical applications such as riser structural health monitoring.

A modified stochastic model for LS+AR hybrid method and its application in polar motion short-term prediction

Short-term(up to 30 days)predictions of Earth Rotation Parameters(ERPs)such as Polar Motion(PM:PMX and PMY)play an essential role in real-time applications related to high-precision reference frame conversion.Currently,least squares(LS)+auto-regressive(AR)hybrid method is one of the main techniques of PM prediction.Besides,the weighted LS+AR hybrid method performs well for PM short-term prediction.However,the corresponding covariance information of LS fitting residuals deserves further exploration in the AR model.In this study,we have derived a modified stochastic model for the LS+AR hybrid method,namely the weighted LS+weighted AR hybrid method.By using the PM data products of IERS EOP 14 C04,the numerical results indicate that for PM short-term forecasting,the proposed weighted LS+weighted AR hybrid method shows an advantage over both the LS+AR hybrid method and the weighted LS+AR hybrid method.Compared to the mean absolute errors(MAEs)of PMX/PMY sho rt-term prediction of the LS+AR hybrid method and the weighted LS+AR hybrid method,the weighted LS+weighted AR hybrid method shows average improvements of 6.61%/12.08%and 0.24%/11.65%,respectively.Besides,for the slopes of the linear regression lines fitted to the errors of each method,the growth of the prediction error of the proposed method is slower than that of the other two methods.

Improved Unit Commitment with Accurate Dynamic Scenarios Clustering Based on Multi-Parametric Programming and Benders Decomposition

Stochastic unit commitment is one of the most powerful methods to address uncertainty. However, the existingscenario clustering technique for stochastic unit commitment cannot accurately select representative scenarios,which threatens the robustness of stochastic unit commitment and hinders its application. This paper providesa stochastic unit commitment with dynamic scenario clustering based on multi-parametric programming andBenders decomposition. The stochastic unit commitment is solved via the Benders decomposition, which decouplesthe primal problem into the master problem and two types of subproblems. In the master problem, the committedgenerator is determined, while the feasibility and optimality of generator output are checked in these twosubproblems. Scenarios are dynamically clustered during the subproblem solution process through the multiparametric programming with respect to the solution of the master problem. In other words, multiple scenariosare clustered into several representative scenarios after the subproblem is solved, and the Benders cut obtainedby the representative scenario is generated for the master problem. Different from the conventional stochasticunit commitment, the proposed approach integrates scenario clustering into the Benders decomposition solutionprocess. Such a clustering approach could accurately cluster representative scenarios that have impacts on theunit commitment. The proposed method is tested on a 6-bus system and the modified IEEE 118-bus system.Numerical results illustrate the effectiveness of the proposed method in clustering scenarios. Compared withthe conventional clustering method, the proposed method can accurately select representative scenarios whilemitigating computational burden, thus guaranteeing the robustness of unit commitment.

Modified multiple-component scattering power decomposition for PolSAR data based on eigenspace of coherency matrix

A modified multiple-component scattering power decomposition for analyzing polarimetric synthetic aperture radar(PolSAR)data is proposed.The modified decomposition involves two distinct steps.Firstly,ei⁃genvectors of the coherency matrix are used to modify the scattering models.Secondly,the entropy and anisotro⁃py of targets are used to improve the volume scattering power.With the guarantee of high double-bounce scatter⁃ing power in the urban areas,the proposed algorithm effectively improves the volume scattering power of vegeta⁃tion areas.The efficacy of the modified multiple-component scattering power decomposition is validated using ac⁃tual AIRSAR PolSAR data.The scattering power obtained through decomposing the original coherency matrix and the coherency matrix after orientation angle compensation is compared with three algorithms.Results from the experiment demonstrate that the proposed decomposition yields more effective scattering power for different PolSAR data sets.

Analytical and NumericalMethods to Study the MFPT and SR of a Stochastic Tumor-Immune Model

The Mean First-Passage Time (MFPT) and Stochastic Resonance (SR) of a stochastic tumor-immune model withnoise perturbation are discussed in this paper. Firstly, considering environmental perturbation, Gaussian whitenoise and Gaussian colored noise are introduced into a tumor growth model under immune surveillance. Asfollows, the long-time evolution of the tumor characterized by the Stationary Probability Density (SPD) and MFPTis obtained in theory on the basis of the Approximated Fokker-Planck Equation (AFPE). Herein the recurrenceof the tumor from the extinction state to the tumor-present state is more concerned in this paper. A moreefficient algorithmof Back-Propagation Neural Network (BPNN) is utilized in order to testify the correction of thetheoretical SPDandMFPT.With the existence of aweak signal, the functional relationship between Signal-to-NoiseRatio (SNR), noise intensities and correlation time is also studied. Numerical results show that both multiplicativeGaussian colored noise and additive Gaussian white noise can promote the extinction of the tumors, and themultiplicative Gaussian colored noise can lead to the resonance-like peak on MFPT curves, while the increasingintensity of the additiveGaussian white noise results in theminimum of MFPT. In addition, the correlation timesare negatively correlated with MFPT. As for the SNR, we find the intensities of both the Gaussian white noise andthe Gaussian colored noise, as well as their correlation intensity can induce SR. Especially, SNR is monotonouslyincreased in the case ofGaussian white noisewith the change of the correlation time.At last, the optimal parametersin BPNN structure are analyzed for MFPT from three aspects: the penalty factors, the number of neural networklayers and the number of nodes in each layer.

Recursive Filtering for Stochastic Systems With Filter-and-Forward Successive Relays

In this paper,the recursive filtering problem is considered for stochastic systems over filter-and-forward successive relay(FFSR)networks.An FFSR is located between the sensor and the remote filter to forward the measurement.In the successive relay,two cooperative relay nodes are adopted to forward the signals alternatively,thereby existing switching characteristics and inter-relay interferences(IRI).Since the filter-and-forward scheme is employed,the signal received by the relay is retransmitted after it passes through a linear filter.The objective of the paper is to concurrently design optimal recursive filters for FFSR and stochastic systems against switching characteristics and IRI of relays.First,a uniform measurement model is proposed by analyzing the transmission mechanism of FFSR.Then,novel filter structures with switching parameters are constructed for both FFSR and stochastic systems.With the help of the inductive method,filtering error covariances are presented in the form of coupled difference equations.Next,the desired filter gain matrices are further obtained by minimizing the trace of filtering error covariances.Moreover,the stability performance of the filtering algorithm is analyzed where the uniform bound is guaranteed on the filtering error covariance.Finally,the effectiveness of the proposed filtering method over FFSR is verified by a three-order resistance-inductance-capacitance circuit system.

Exponential Synchronization of Delayed Stochastic Complex Dynamical Networks via Hybrid Impulsive Control

Dear Editor,This letter addresses the synchronization problem of a class of delayed stochastic complex dynamical networks consisting of multiple drive and response nodes.The aim is to achieve mean square exponential synchronization for the drive-response nodes despite the simultaneous presence of time delays and stochastic noises in node dynamics.

Partially-Observed Maximum Principle for Backward Stochastic Differential Delay Equations

Dear Editor,This letter investigates a partially-observed optimal control problem for backward stochastic differential delay equations(BSDDEs).By utilizing Girsanov’s theory and convex variational method,we obtain a maximum principle on the assumption that the state equation contains time delay and the control domain is convex.The adjoint processes can be represented as the solutions of certain time-advanced stochastic differential equations in finite-dimensional spaces.Linear backward stochastic differential equation(BSDE)was first introduced by Bismut in[1],while general BSDE was given by Pardoux and Peng[2].Since then,the theory of BSDEs developed rapidly.The corresponding optimal control problems,whose states are driven by BSDEs,have also been widely studied by some authors,see[3]-[5].

Stochastic Maximum Principle for Optimal Advertising Models with Delay and Non-Convex Control Spaces

In this paper we study optimal advertising problems that model the introduction of a new product into the market in the presence of carryover effects of the advertisement and with memory effects in the level of goodwill. In particular, we let the dynamics of the product goodwill to depend on the past, and also on past advertising efforts. We treat the problem by means of the stochastic Pontryagin maximum principle, that here is considered for a class of problems where in the state equation either the state or the control depend on the past. Moreover the control acts on the martingale term and the space of controls U can be chosen to be non-convex but now the space of controls U can be chosen to be non-convex. The maximum principle is thus formulated using a first-order adjoint Backward Stochastic Differential Equations (BSDEs), which can be explicitly computed due to the specific characteristics of the model, and a second-order adjoint relation.

High Order IMEX Stochastic Galerkin Schemes for Linear Transport Equation with Random Inputs and Diffusive Scalings

In this paper,we consider the high order method for solving the linear transport equations under diffusive scaling and with random inputs.To tackle the randomness in the problem,the stochastic Galerkin method of the generalized polynomial chaos approach has been employed.Besides,the high order implicit-explicit scheme under the micro-macro decomposition framework and the discontinuous Galerkin method have been employed.We provide several numerical experiments to validate the accuracy and the stochastic asymptotic-preserving property.

Rate-limiting factors in hydrate decomposition through depressurization across various scales:A mini-review

Natural gas hydrate is an energy resource for methane that has a carbon quantity twice more than all traditional fossil fuels combined.However,their practical application in the field has been limited due to the challenges of long-term preparation,high costs and associated risks.Experimental studies,on the other hand,offer a safe and cost-effective means of exploring the mechanisms of hydrate dissociation and optimizing exploitation conditions.Gas hydrate decomposition is a complicated process along with intrinsic kinetics,mass transfer and heat transfer,which are the influencing factors for hydrate decomposition rate.The identification of the rate-limiting factor for hydrate dissociation during depressurization varies with the scale of the reservoir,making it challenging to extrapolate findings from laboratory experiments to the actual exploitation.This review aims to summarize current knowledge of investigations on hydrate decomposition on the subject of the research scale(core scale,middle scale,large scale and field tests)and to analyze determining factors for decomposition rate,considering the various research scales and their associated influencing factors.

An underdamped and delayed tri-stable model-based stochastic resonance

Stochastic resonance(SR) is investigated in an underdamped tri-stable potential system driven by Gaussian colored noise and a periodic excitation, where both displacement and velocity time-delayed states feedback are considered. It is challenging to study SR in a second-order delayed multi-stable system analytically. In this paper, the improved energy envelope stochastic average method is developed to derive the analytical expressions of stationary probability density(SPD)and spectral amplification. The effects of noise intensity, damping coefficient, and time delay on SR are analyzed. The results show that the shapes of joint SPD can be adjusted to the desired structure by choosing the time delay and feedback gains. For fixed time delay, the SR peak is increased for negative displacement or velocity feedback gain. Meanwhile, the SR peak is decreased while the optimal noise intensity increases with increasing correlation time of noise. The Monte Carlo simulations(MCS) confirm the effectiveness of the theoretical results.

Evolutionary Multi/Many-Objective Optimisation via Bilevel Decomposition

Decomposition of a complex multi-objective optimisation problem(MOP)to multiple simple subMOPs,known as M2M for short,is an effective approach to multi-objective optimisation.However,M2M facilitates little communication/collaboration between subMOPs,which limits its use in complex optimisation scenarios.This paper extends the M2M framework to develop a unified algorithm for both multi-objective and manyobjective optimisation.Through bilevel decomposition,an MOP is divided into multiple subMOPs at upper level,each of which is further divided into a number of single-objective subproblems at lower level.Neighbouring subMOPs are allowed to share some subproblems so that the knowledge gained from solving one subMOP can be transferred to another,and eventually to all the subMOPs.The bilevel decomposition is readily combined with some new mating selection and population update strategies,leading to a high-performance algorithm that competes effectively against a number of state-of-the-arts studied in this paper for both multiand many-objective optimisation.Parameter analysis and component analysis have been also carried out to further justify the proposed algorithm.

Formation and transformation of metastable LPSO building blocks clusters in Mg-Gd-Y-Zn-Zr alloys by spinodal decomposition and heterogeneous nucleation

To study the formation and transformation mechanism of long-period stacked ordered(LPSO)structures,a systematic atomic scale analysis was conducted for the structural evolution of long-period stacked ordered(LPSO)structures in the Mg-Gd-Y-Zn-Zr alloy annealed at 300℃~500℃.Various types of metastable LPSO building block clusters were found to exist in alloy structures at different temperatures,which precipitate during the solidification and homogenization process.The stability of Zn/Y clusters is explained by the first principles of density functional theory.The LPSO structure is distinguished by the arrangement of its different Zn/Y enriched LPSO structural units,which comprises local fcc stacking sequences upon a tightly packed plane.The presence of solute atoms causes local lattice distortion,thereby enabling the rearrangement of Mg atoms in the different configurations in the local lattice,and local HCP-FCC transitions occur between Mg and Zn atoms occupying the nearest neighbor positions.This finding indicates that LPSO structures can generate necessary Schockley partial dislocations on specific slip surfaces,providing direct evidence of the transition from 18R to 14H.Growth of the LPSO,devoid of any defects and non-coherent interfaces,was observed separately from other precipitated phases.As a result,the precipitation sequence of LPSO in the solidification stage was as follows:Zn/Ycluster+Mg layers→various metastable LPSO building block clusters→18R/24R LPSO;whereas the precipitation sequence of LPSO during homogenization treatment was observed to be as follows:18R LPSO→various metastable LPSO building block clusters→14H LPSO.Of these,14H LPSO was found to be the most thermodynamically stable structure.

Generalized load graphical forecasting method based on modal decomposition

In a“low-carbon”context,the power load is affected by the coupling of multiple factors,which gradually evolves from the traditional“pure load”to the generalized load with the dual characteristics of“load+power supply.”Traditional time-series forecasting methods are no longer suitable owing to the complexity and uncertainty associated with generalized loads.From the perspective of image processing,this study proposes a graphical short-term prediction method for generalized loads based on modal decomposition.First,the datasets are normalized and feature-filtered by comparing the results of Xtreme gradient boosting,gradient boosted decision tree,and random forest algorithms.Subsequently,the generalized load data are decomposed into three sets of modalities by modal decomposition,and red,green,and blue(RGB)images are generated using them as the pixel values of the R,G,and B channels.The generated images are diversified,and an optimized DenseNet neural network was used for training and prediction.Finally,the base load,wind power,and photovoltaic power generation data are selected,and the characteristic curves of the generalized load scenarios under different permeabilities of wind power and photovoltaic power generation are obtained using the density-based spatial clustering of applications with noise algorithm.Based on the proposed graphical forecasting method,the feasibility of the generalized load graphical forecasting method is verified by comparing it with the traditional time-series forecasting method.

Progress in the research on organic piezoelectric catalysts for dye decomposition

Organic contaminants have posed a direct and substantial risk to human wellness and the environment.In recent years,piezo-electric catalysis has evolved as a novel and effective method for decomposing these contaminants.Although piezoelectric materials offer a wide range of options,most related studies thus far have focused on inorganic materials and have paid little attention to organic materi-als.Organic materials have advantages,such as being lightweight,inexpensive,and easy to process,over inorganic materials.Therefore,this paper provides a comprehensive review of the progress made in the research on piezoelectric catalysis using organic materials,high-lighting their catalytic efficiency in addressing various pollutants.In addition,the applications of organic materials in piezoelectric cata-lysis for water decomposition to produce hydrogen,disinfect bacteria,treat tumors,and reduce carbon dioxide are presented.Finally,fu-ture developmental trends regarding the piezoelectric catalytic potential of organic materials are explored.

Logical stochastic resonance in a cross-bifurcation non-smooth system

This paper investigates logical stochastic resonance(LSR)in a cross-bifurcation non-smooth system driven by Gaussian colored noise.In this system,a bifurcation parameter triggers a transition between monostability,bistability and tristability.By using Novikov's theorem and the unified colored noise approximation method,the approximate Fokker-Planck equation is obtained.Then we derive the generalized potential function and the transition rates to analyze the LSR phenomenon using numerical simulations.We simulate the logic operation of the system in the bistable and tristable regions respectively.We assess the impact of Gaussian colored noise on the LSR and discover that the reliability of the logic response depends on the noise strength and the bifurcation parameter.Furthermore,it is found that the bistable region has a more extensive parameter range to produce reliable logic operation compared with the tristable region,since the tristable region is more sensitive to noise than the bistable one.