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Intelligent Traffic Scheduling for Mobile Edge Computing in IoT via Deep Learning 被引量:1
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作者 Shaoxuan Yun Ying Chen 《Computer Modeling in Engineering & Sciences》 SCIE EI 2023年第3期1815-1835,共21页
Nowadays,with the widespread application of the Internet of Things(IoT),mobile devices are renovating our lives.The data generated by mobile devices has reached a massive level.The traditional centralized processing i... Nowadays,with the widespread application of the Internet of Things(IoT),mobile devices are renovating our lives.The data generated by mobile devices has reached a massive level.The traditional centralized processing is not suitable for processing the data due to limited computing power and transmission load.Mobile Edge Computing(MEC)has been proposed to solve these problems.Because of limited computation ability and battery capacity,tasks can be executed in the MEC server.However,how to schedule those tasks becomes a challenge,and is the main topic of this piece.In this paper,we design an efficient intelligent algorithm to jointly optimize energy cost and computing resource allocation in MEC.In view of the advantages of deep learning,we propose a Deep Learning-Based Traffic Scheduling Approach(DLTSA).We translate the scheduling problem into a classification problem.Evaluation demonstrates that our DLTSA approach can reduce energy cost and have better performance compared to traditional scheduling algorithms. 展开更多
关键词 Mobile Edge Computing(MEC) traffic scheduling deep learning Internet of Things(IoT)
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Towards Developing Privacy-Preserved Data Security Approach(PP-DSA)in Cloud Computing Environment
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作者 S.Stewart Kirubakaran V.P.Arunachalam +1 位作者 S.Karthik S.K annan 《Computer Systems Science & Engineering》 SCIE EI 2023年第3期1881-1895,共15页
In the present scenario of rapid growth in cloud computing models,several companies and users started to share their data on cloud servers.However,when the model is not completely trusted,the data owners face several ... In the present scenario of rapid growth in cloud computing models,several companies and users started to share their data on cloud servers.However,when the model is not completely trusted,the data owners face several security-related problems,such as user privacy breaches,data disclosure,data corruption,and so on,during the process of data outsourcing.For addressing and handling the security-related issues on Cloud,several models were proposed.With that concern,this paper develops a Privacy-Preserved Data Security Approach(PP-DSA)to provide the data security and data integrity for the out-sourcing data in Cloud Environment.Privacy preservation is ensured in this work with the Efficient Authentication Technique(EAT)using the Group Signature method that is applied with Third-Party Auditor(TPA).The role of the auditor is to secure the data and guarantee shared data integrity.Additionally,the Cloud Service Provider(CSP)and Data User(DU)can also be the attackers that are to be handled with the EAT.Here,the major objective of the work is to enhance cloud security and thereby,increase Quality of Service(QoS).The results are evaluated based on the model effectiveness,security,and reliability and show that the proposed model provides better results than existing works. 展开更多
关键词 Third-party auditor(TPA) efficient auditing technique(EAT) cloud service provider(CSP) data user(DU) data security PRIVACY-PRESERVING cloud computing cloud security
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Identity-Based Edge Computing Anonymous Authentication Protocol
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作者 Naixin Kang Zhenhu Ning +2 位作者 Shiqiang Zhang Sadaqat ur Rehman Waqas 《Computers, Materials & Continua》 SCIE EI 2023年第2期3931-3943,共13页
With the development of sensor technology and wireless communication technology,edge computing has a wider range of applications.The privacy protection of edge computing is of great significance.In the edge computing ... With the development of sensor technology and wireless communication technology,edge computing has a wider range of applications.The privacy protection of edge computing is of great significance.In the edge computing system,in order to ensure the credibility of the source of terminal data,mobile edge computing(MEC)needs to verify the signature of the terminal node on the data.During the signature process,the computing power of edge devices such as wireless terminals can easily become the bottleneck of system performance.Therefore,it is very necessary to improve efficiency through computational offloading.Therefore,this paper proposes an identitybased edge computing anonymous authentication protocol.The protocol realizes mutual authentication and obtains a shared key by encrypting the mutual information.The encryption algorithm is implemented through a thresholded identity-based proxy ring signature.When a large number of terminals offload computing,MEC can set the priority of offloading tasks according to the user’s identity and permissions,thereby improving offloading efficiency.Security analysis shows that the scheme can guarantee the anonymity and unforgeability of signatures.The probability of a malicious node forging a signature is equivalent to cracking the discrete logarithm puzzle.According to the efficiency analysis,in the case of MEC offloading,the computational complexity is significantly reduced,the computing power of edge devices is liberated,and the signature efficiency is improved. 展开更多
关键词 Identity authentication anonymous authentication edge computing
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GENERALIZED FORELLI-RUDIN TYPE OPERATORS BETWEEN SEVERAL FUNCTION SPACES ON THE UNIT BALL OF C^(N) 被引量:1
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作者 Xuejun ZHANG Yuting GUO +1 位作者 Hongxin CHEN Pengcheng TANG 《Acta Mathematica Scientia》 SCIE CSCD 2024年第4期1301-1326,共26页
In this paper,we investigate sufficient and necessary conditions such that generalized Forelli-Rudin type operators T_(λ,τ,k),S_(λ,τ,k),Q_(λ,τ,k)and R_(λ,τ,k)are bounded between Lebesgue type spaces.In order t... In this paper,we investigate sufficient and necessary conditions such that generalized Forelli-Rudin type operators T_(λ,τ,k),S_(λ,τ,k),Q_(λ,τ,k)and R_(λ,τ,k)are bounded between Lebesgue type spaces.In order to prove the main results,we first give some bidirectional estimates for several typical integrals. 展开更多
关键词 Forelli-Rudin type operator L^(p q s k)(B_(n))space BOUNDEDNESS unit ball
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Predicting the friction angle of clays using a multi-layer perceptron neural network enhanced by yeo-johnson transformation and coral reefs optimization 被引量:1
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作者 Libing Yang Trung Nguyen-Thoi Trung-Tin Tran 《Journal of Rock Mechanics and Geotechnical Engineering》 SCIE CSCD 2024年第10期3982-4003,共22页
The accurate prediction of the friction angle of clays is crucial for assessing slope stability in engineering applications.This study addresses the importance of estimating the friction angle and presents the develop... The accurate prediction of the friction angle of clays is crucial for assessing slope stability in engineering applications.This study addresses the importance of estimating the friction angle and presents the development of four soft computing models:YJ-FPA-MLPnet,YJ-CRO-MLPnet,YJ-ACOC-MLPnet,and YJCSA-MLPnet.First of all,the Yeo-Johnson(YJ)transformation technique was used to stabilize the variance of data and make it more suitable for parametric statistical models that assume normality and equal variances.This technique is expected to improve the accuracy of friction angle prediction models.The friction angle prediction models then utilized multi-layer perceptron neural networks(MLPnet)and metaheuristic optimization algorithms to further enhance performance,including flower pollination algorithm(FPA),coral reefs optimization(CRO),ant colony optimization continuous(ACOC),and cuckoo search algorithm(CSA).The prediction models without the YJ technique,i.e.FPA-MLPnet,CRO-MLPnet,ACOC-MLPnet,and CSA-MLPnet,were then compared to those with the YJ technique,i.e.YJ-FPA-MLPnet,YJ-CRO-MLPnet,YJ-ACOC-MLPnet,and YJ-CSA-MLPnet.Among these,the YJ-CRO-MLPnet model demonstrated superior reliability,achieving an accuracy of up to 83%in predicting the friction angle of clay in practical engineering scenarios.This improvement is significant,as it represents an increase from 1.3%to approximately 20%compared to the models that did not utilize the YJ transformation technique. 展开更多
关键词 Natural hazards Slope stability Friction angle CLAY Soft computing models Geotechnical engineering
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A Blind Batch Encryption and Public Ledger-Based Protocol for Sharing Sensitive Data 被引量:1
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作者 Zhiwei Wang Nianhua Yang +2 位作者 Qingqing Chen Wei Shen Zhiying Zhang 《China Communications》 SCIE CSCD 2024年第1期310-322,共13页
For the goals of security and privacy preservation,we propose a blind batch encryption-and public ledger-based data sharing protocol that allows the integrity of sensitive data to be audited by a public ledger and all... For the goals of security and privacy preservation,we propose a blind batch encryption-and public ledger-based data sharing protocol that allows the integrity of sensitive data to be audited by a public ledger and allows privacy information to be preserved.Data owners can tightly manage their data with efficient revocation and only grant one-time adaptive access for the fulfillment of the requester.We prove that our protocol is semanticallly secure,blind,and secure against oblivious requesters and malicious file keepers.We also provide security analysis in the context of four typical attacks. 展开更多
关键词 blind batch encryption data sharing onetime adaptive access public ledger security and privacy
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Influences of Co-Flow and Counter-Flow Modes of Reactant Flow Arrangement on a PEMFC at Start-Up
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作者 Qianqian Shao Min Wang Nuo Xu 《Computer Modeling in Engineering & Sciences》 SCIE EI 2024年第5期1337-1356,共20页
To investigate the influences of co-flowand counter-flowmodes of reactant flowarrangement on a proton exchange membrane fuel cell(PEMFC)during start-up,unsteady physical and mathematical models fully coupling the flow... To investigate the influences of co-flowand counter-flowmodes of reactant flowarrangement on a proton exchange membrane fuel cell(PEMFC)during start-up,unsteady physical and mathematical models fully coupling the flow,heat,and electrochemical reactions in a PEMFC are established.The continuity equation and momentum equation are solved by handling pressure-velocity coupling using the SIMPLE algorithm.The electrochemical reaction rates in the catalyst layers(CLs)of the cathode and anode are calculated using the Butler-Volmer equation.The multiphase mixture model describes the multiphase transport process of gas mixtures and liquid water in the fuel cell.After validation,the influences of co-flow and counter-flow modes on the PEMFC performance are investigated,including the evolution of the current density,flow field,temperature field,and reactant concentration field during start-up,as well as the steady distribution of the current density,reactant concentration,andmembrane water content when the start-up stabilizes.Co-flow and counter-flow modes influence the current density distribution and temperature distribution.On the one hand,the co-flow mode accelerates the start-up process of the PEMFC and leads to a more evenly distributed current density than the counter-flow mode.On the other hand,the temperature difference between the inlet and outlet sections of the cell is up to 10.1℃ under the co-flow mode,much larger than the 5.0℃ observed in the counter-flow mode.Accordingly,the counter-flowmode results in a more evenly distributed temperature and a lower maximum temperature than the co-flow case.Therefore,in the flow field design of a PEMFC,the reactant flow arrangements can be considered to weigh between better heat management and higher current density distribution of the cell. 展开更多
关键词 PEMFC full coupling model Butler-Volmer equation multiphase mixture model co-flow mode counter-flow mode
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The joint Laplace transforms for killed diffusion occupation times
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作者 LI Ying-qiu CHEN Ye 《Applied Mathematics(A Journal of Chinese Universities)》 SCIE CSCD 2024年第3期398-415,共18页
The approach of Li and Zhou(2014)is adopted to find the Laplace transform of occupation time over interval(0,a)and joint occupation times over semi-infinite intervals(-∞,a)and(b,∞)for a time-homogeneous diffusion pr... The approach of Li and Zhou(2014)is adopted to find the Laplace transform of occupation time over interval(0,a)and joint occupation times over semi-infinite intervals(-∞,a)and(b,∞)for a time-homogeneous diffusion process up to an independent exponential time e_(q)for 0<a<b.The results are expressed in terms of solutions to the differential equations associated with the diffusion generator.Applying these results,we obtain explicit expressions on the Laplace transform of occupation time and joint occupation time for Brownian motion with drift. 展开更多
关键词 time-homogeneous diffusion process occupation time joint occupation time Laplace transform Brownian motion with drift
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Modern Mobile Malware Detection Framework Using Machine Learning and Random Forest Algorithm
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作者 Mohammad Ababneh Ayat Al-Droos Ammar El-Hassan 《Computer Systems Science & Engineering》 2024年第5期1171-1191,共21页
With the high level of proliferation of connected mobile devices,the risk of intrusion becomes higher.Artificial Intelligence(AI)and Machine Learning(ML)algorithms started to feature in protection software and showed ... With the high level of proliferation of connected mobile devices,the risk of intrusion becomes higher.Artificial Intelligence(AI)and Machine Learning(ML)algorithms started to feature in protection software and showed effective results.These algorithms are nonetheless hindered by the lack of rich datasets and compounded by the appearance of new categories of malware such that the race between attackers’malware,especially with the assistance of Artificial Intelligence tools and protection solutions makes these systems and frameworks lose effectiveness quickly.In this article,we present a framework for mobile malware detection based on a new dataset containing new categories of mobile malware.We focus on categories of malware that were not tested before by Machine Learning algorithms proven effective in malware detection.We carefully select an optimal number of features,do necessary preprocessing,and then apply Machine Learning algorithms to discover malicious code effectively.From our experiments,we have found that the Random Forest algorithm is the best-performing algorithm with such mobile malware with detection rates of around 99%.We compared our results from this work and found that they are aligned well with our previous work.We also compared our work with State-of-the-Art works of others and found that the results are very close and competitive. 展开更多
关键词 Android MALWARE DETECT PREVENT artificial intelligence machine learning MOBILE CICMalDroid2020 CCCSCIC-AndMal-2020
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Semi-supervised learning based hybrid beamforming under time-varying propagation environments
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作者 Yin Long Hang Ding Simon Murphy 《Digital Communications and Networks》 SCIE CSCD 2024年第4期1168-1177,共10页
Hybrid precoding is considered as a promising low-cost technique for millimeter wave(mm-wave)massive Multi-Input Multi-Output(MIMO)systems.In this work,referring to the time-varying propagation circumstances,with semi... Hybrid precoding is considered as a promising low-cost technique for millimeter wave(mm-wave)massive Multi-Input Multi-Output(MIMO)systems.In this work,referring to the time-varying propagation circumstances,with semi-supervised Incremental Learning(IL),we propose an online hybrid beamforming scheme.Firstly,given the constraint of constant modulus on analog beamformer and combiner,we propose a new broadnetwork-based structure for the design model of hybrid beamforming.Compared with the existing network structure,the proposed network structure can achieve better transmission performance and lower complexity.Moreover,to enhance the efficiency of IL further,by combining the semi-supervised graph with IL,we propose a hybrid beamforming scheme based on chunk-by-chunk semi-supervised learning,where only few transmissions are required to calculate the label and all other unlabelled transmissions would also be put into a training data chunk.Unlike the existing single-by-single approach where transmissions during the model update are not taken into the consideration of model update,all transmissions,even the ones during the model update,would make contributions to model update in the proposed method.During the model update,the amount of unlabelled transmissions is very large and they also carry some information,the prediction performance can be enhanced to some extent by these unlabelled channel data.Simulation results demonstrate the spectral efficiency of the proposed method outperforms that of the existing single-by-single approach.Besides,we prove the general complexity of the proposed method is lower than that of the existing approach and give the condition under which its absolute complexity outperforms that of the existing approach. 展开更多
关键词 Hybrid beamforming Time-varying environments Broad network Semi-supervised learning Online learning
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Research of caged dynamics of clusters center atoms in Pd_(82)Si_(18) amorphous alloy
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作者 邓永和 陈贝 +5 位作者 祁清华 李兵兵 高明 文大东 王小云 彭平 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第4期623-629,共7页
To date,there is still a lack of a comprehensive explanation for caged dynamics which is regarded as one of the intricate dynamic behaviors in amorphous alloys.This study focuses on Pd_(82)Si_(18)as the research objec... To date,there is still a lack of a comprehensive explanation for caged dynamics which is regarded as one of the intricate dynamic behaviors in amorphous alloys.This study focuses on Pd_(82)Si_(18)as the research object to further elucidate the underlying mechanism of caged dynamics from multiple perspectives,including the cage's lifetime,atomic local environment,and atomic potential energy.The results reveal that Si atoms exhibit a pronounced cage effect due to the hindrance of Pd atoms,resulting in an anomalous peak in the non-Gaussian parameters.An in-depth investigation was conducted on the caged dynamics differences between fast and slow Si atoms.In comparison to fast Si atoms,slow Si atoms were surrounded by more Pd atoms and occupied lower potential energy states,resulting in smaller diffusion displacements for the slow Si atoms.Concurrently,slow Si atoms tend to be in the centers of smaller clusters with coordination numbers of 9 and 10.During the isothermal relaxation process,clusters with coordination numbers 9 and 10 have longer lifetimes,suggesting that the escape of slow Si atoms from their cages is more challenging.The findings mentioned above hold significant implications for understanding the caged dynamics. 展开更多
关键词 caged dynamics Pd_(82)Si_(18) amorphous alloy fast and slow atoms CLUSTERS lifetime
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A blockchain-empowered authentication scheme for worm detection in wireless sensor network
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作者 Yuling Chen Xiong Yang +2 位作者 Tao Li Yi Ren Yangyang Long 《Digital Communications and Networks》 SCIE CSCD 2024年第2期265-272,共8页
Wireless Sensor Network(WSN)is a distributed sensor network composed a large number of nodes with low cost,low performance and self-management.The special structure of WSN brings both convenience and vulnerability.For... Wireless Sensor Network(WSN)is a distributed sensor network composed a large number of nodes with low cost,low performance and self-management.The special structure of WSN brings both convenience and vulnerability.For example,a malicious participant can launch attacks by capturing a physical device.Therefore,node authentication that can resist malicious attacks is very important to network security.Recently,blockchain technology has shown the potential to enhance the security of the Internet of Things(IoT).In this paper,we propose a Blockchain-empowered Authentication Scheme(BAS)for WSN.In our scheme,all nodes are managed by utilizing the identity information stored on the blockchain.Besides,the simulation experiment about worm detection is executed on BAS,and the security is evaluated from detection and infection rate.The experiment results indicate that the proposed scheme can effectively inhibit the spread and infection of worms in the network. 展开更多
关键词 Wireless Sensor Network(WSN) Node authentication Blockchain TANGLE Worm detection
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An anti-aliasing filtering of quantum images in spatial domain using a pyramid structure
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作者 吴凯 周日贵 罗佳 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第5期223-237,共15页
As a part of quantum image processing,quantum image filtering is a crucial technology in the development of quantum computing.Low-pass filtering can effectively achieve anti-aliasing effects on images.Currently,most q... As a part of quantum image processing,quantum image filtering is a crucial technology in the development of quantum computing.Low-pass filtering can effectively achieve anti-aliasing effects on images.Currently,most quantum image filterings are based on classical domains and grayscale images,and there are relatively fewer studies on anti-aliasing in the quantum domain.This paper proposes a scheme for anti-aliasing filtering based on quantum grayscale and color image scaling in the spatial domain.It achieves the effect of anti-aliasing filtering on quantum images during the scaling process.First,we use the novel enhanced quantum representation(NEQR)and the improved quantum representation of color images(INCQI)to represent classical images.Since aliasing phenomena are more pronounced when images are scaled down,this paper focuses only on the anti-aliasing effects in the case of reduction.Subsequently,we perform anti-aliasing filtering on the quantum representation of the original image and then use bilinear interpolation to scale down the image,achieving the anti-aliasing effect.The constructed pyramid model is then used to select an appropriate image for upscaling to the original image size.Finally,the complexity of the circuit is analyzed.Compared to the images experiencing aliasing effects solely due to scaling,applying anti-aliasing filtering to the images results in smoother and clearer outputs.Additionally,the anti-aliasing filtering allows for manual intervention to select the desired level of image smoothness. 展开更多
关键词 quantum color image processing anti-aliasing filtering algorithm quantum multiplier pyramid model
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Profiling Electronic and Phononic Band Structures of Semiconductors at Finite Temperatures: Methods and Applications
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作者 张燮 康俊 魏苏淮 《Chinese Physics Letters》 SCIE EI CAS CSCD 2024年第2期57-68,共12页
Semiconductor devices are often operated at elevated temperatures that are well above zero Kelvin,which is the temperature in most first-principles density functional calculations.Computational approaches to com-putin... Semiconductor devices are often operated at elevated temperatures that are well above zero Kelvin,which is the temperature in most first-principles density functional calculations.Computational approaches to com-puting and understanding the properties of semiconductors at finite temperatures are thus in critical demand.In this review,we discuss the recent progress in computationally assessing the electronic and phononic band structures of semiconductors at finite temperatures.As an emerging semiconductor with particularly strong temperature-induced renormalization of the electronic and phononic band structures,halide perovskites are used as a representative example to demonstrate how computational advances may help to understand the band struc-tures at elevated temperatures.Finally,we briefly illustrate the remaining computational challenges and outlook promising research directions that may help to guide future research in this field. 展开更多
关键词 FINITE struc DIRECTIONS
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GLOBAL UNIQUE SOLUTIONS FOR THE INCOMPRESSIBLE MHD EQUATIONS WITH VARIABLE DENSITY AND ELECTRICAL CONDUCTIVITY
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作者 Xueli KE 《Acta Mathematica Scientia》 SCIE CSCD 2024年第5期1747-1765,共19页
We study the global unique solutions to the 2-D inhomogeneous incompressible MHD equations,with the initial data(u0,B0)being located in the critical Besov space■and the initial densityρ0 being close to a positive co... We study the global unique solutions to the 2-D inhomogeneous incompressible MHD equations,with the initial data(u0,B0)being located in the critical Besov space■and the initial densityρ0 being close to a positive constant.By using weighted global estimates,maximal regularity estimates in the Lorentz space for the Stokes system,and the Lagrangian approach,we show that the 2-D MHD equations have a unique global solution. 展开更多
关键词 inhomogeneous MHD equations electrical conductivity global unique solutions
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Majorana tunneling in a one-dimensional wire with non-Hermitian double quantum dots
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作者 牛鹏斌 罗洪刚 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第1期686-691,共6页
The combination of non-Hermitian physics and Majorana fermions can give rise to new effects in quantum transport systems. In this work, we investigate the interplay of PT-symmetric complex potentials, Majorana tunneli... The combination of non-Hermitian physics and Majorana fermions can give rise to new effects in quantum transport systems. In this work, we investigate the interplay of PT-symmetric complex potentials, Majorana tunneling and interdot tunneling in a non-Hermitian double quantum dots system. It is found that in the weak-coupling regime the Majorana tunneling has pronounced effects on the transport properties of such a system, manifested as splitting of the single peak into three and a reduced 1/4 peak in the transmission function. In the presence of the PT-symmetric complex potentials and interdot tunneling, the 1/4 central peak is robust against them, while the two side peaks are tuned by them. The interdot tunneling only induces asymmetry, instead of moving the conductance peak, due to the robustness of the Majorana modes. There is an exceptional point induced by the union of Majorana tunneling and interdot tunneling. With increased PT-symmetric complex potentials, the two side peaks will move towards each other. When the exceptional point is passed through, these two side peaks will disappear. In the strong-coupling regime, the Majorana fermion induces a 1/4 conductance dip instead of the three-peak structure. PT-symmetric complex potentials induce two conductance dips pinned at the exceptional point. These effects should be accessible in experiments. 展开更多
关键词 Majorana fermion non-Hermitian quantum dot parity–time symmetry exceptional point
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Diagnosing Thermalization Dynamics of Non-Hermitian Quantum Systems via GKSL Master Equations
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作者 毛奕廷 钟佩耕 +2 位作者 林海青 王孝群 胡时杰 《Chinese Physics Letters》 SCIE EI CAS CSCD 2024年第7期1-11,共11页
The application of the eigenstate thermalization hypothesis to non-Hermitian quantum systems has become one of the most important topics in dissipative quantum chaos, recently giving rise to intense debates. The proce... The application of the eigenstate thermalization hypothesis to non-Hermitian quantum systems has become one of the most important topics in dissipative quantum chaos, recently giving rise to intense debates. The process of thermalization is intricate, involving many time-evolution trajectories in the reduced Hilbert space of the system. By considering two different expansion forms of the density matrices adopted in the biorthogonal and right-state time evolutions, we derive two versions of the Gorini–Kossakowski–Sudarshan–Lindblad(GKSL)master equations describing the non-Hermitian systems coupled to a bosonic heat bath in thermal equilibrium. By solving the equations, we identify a sufficient condition for thermalization under both time evolutions, resulting in Boltzmann biorthogonal and right-eigenstate statistics, respectively. This finding implies that the recently proposed biorthogonal random matrix theory needs an appropriate revision. Moreover, we exemplify the precise dynamics of thermalization and thermodynamic properties with test models. 展开更多
关键词 QUANTUM implies PRECISE
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Recent advances in protein conformation sampling by combining machine learning with molecular simulation
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作者 唐一鸣 杨中元 +7 位作者 姚逸飞 周运 谈圆 王子超 潘瞳 熊瑞 孙俊力 韦广红 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第3期80-87,共8页
The rapid advancement and broad application of machine learning(ML)have driven a groundbreaking revolution in computational biology.One of the most cutting-edge and important applications of ML is its integration with... The rapid advancement and broad application of machine learning(ML)have driven a groundbreaking revolution in computational biology.One of the most cutting-edge and important applications of ML is its integration with molecular simulations to improve the sampling efficiency of the vast conformational space of large biomolecules.This review focuses on recent studies that utilize ML-based techniques in the exploration of protein conformational landscape.We first highlight the recent development of ML-aided enhanced sampling methods,including heuristic algorithms and neural networks that are designed to refine the selection of reaction coordinates for the construction of bias potential,or facilitate the exploration of the unsampled region of the energy landscape.Further,we review the development of autoencoder based methods that combine molecular simulations and deep learning to expand the search for protein conformations.Lastly,we discuss the cutting-edge methodologies for the one-shot generation of protein conformations with precise Boltzmann weights.Collectively,this review demonstrates the promising potential of machine learning in revolutionizing our insight into the complex conformational ensembles of proteins. 展开更多
关键词 machine learning molecular simulation protein conformational space enhanced sampling
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Integer multiple quantum image scaling based on NEQR and bicubic interpolation
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作者 蔡硕 周日贵 +1 位作者 罗佳 陈思哲 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第4期259-273,共15页
As a branch of quantum image processing,quantum image scaling has been widely studied.However,most of the existing quantum image scaling algorithms are based on nearest-neighbor interpolation and bilinear interpolatio... As a branch of quantum image processing,quantum image scaling has been widely studied.However,most of the existing quantum image scaling algorithms are based on nearest-neighbor interpolation and bilinear interpolation,the quantum version of bicubic interpolation has not yet been studied.In this work,we present the first quantum image scaling scheme for bicubic interpolation based on the novel enhanced quantum representation(NEQR).Our scheme can realize synchronous enlargement and reduction of the image with the size of 2^(n)×2^(n) by integral multiple.Firstly,the image is represented by NEQR and the original image coordinates are obtained through multiple CNOT modules.Then,16 neighborhood pixels are obtained by quantum operation circuits,and the corresponding weights of these pixels are calculated by quantum arithmetic modules.Finally,a quantum matrix operation,instead of a classical convolution operation,is used to realize the sum of convolution of these pixels.Through simulation experiments and complexity analysis,we demonstrate that our scheme achieves exponential speedup over the classical bicubic interpolation algorithm,and has better effect than the quantum version of bilinear interpolation. 展开更多
关键词 quantum image processing image scaling bicubic interpolation quantum circuit
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Universal Machine Learning Kohn–Sham Hamiltonian for Materials
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作者 钟阳 于宏宇 +3 位作者 杨吉辉 郭星宇 向红军 龚新高 《Chinese Physics Letters》 SCIE EI CAS CSCD 2024年第7期95-110,共16页
While density functional theory(DFT)serves as a prevalent computational approach in electronic structure calculations,its computational demands and scalability limitations persist.Recently,leveraging neural networks t... While density functional theory(DFT)serves as a prevalent computational approach in electronic structure calculations,its computational demands and scalability limitations persist.Recently,leveraging neural networks to parameterize the Kohn-Sham DFT Hamiltonian has emerged as a promising avenue for accelerating electronic structure computations.Despite advancements,challenges such as the necessity for computing extensive DFT training data to explore each new system and the complexity of establishing accurate machine learning models for multi-elemental materials still exist.Addressing these hurdles,this study introduces a universal electronic Hamiltonian model trained on Hamiltonian matrices obtained from first-principles DFT calculations of nearly all crystal structures on the Materials Project.We demonstrate its generality in predicting electronic structures across the whole periodic table,including complex multi-elemental systems,solid-state electrolytes,Moir´e twisted bilayer heterostructure,and metal-organic frameworks.Moreover,we utilize the universal model to conduct high-throughput calculations of electronic structures for crystals in GNoME datasets,identifying 3940 crystals with direct band gaps and 5109 crystals with flat bands.By offering a reliable efficient framework for computing electronic properties,this universal Hamiltonian model lays the groundwork for advancements in diverse fields,such as easily providing a huge data set of electronic structures and also making the materials design across the whole periodic table possible. 展开更多
关键词 HAMILTONIAN utilize TWISTED
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