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An accurate and efficient space-time Galerkin spectral method for the subdiffusion equation

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Science China Mathematics 2024年第10期67卷 2387-2408页

作者： Wei Zeng Chuanju Xu School of Mathematical Sciences and Fujian Provincial Key Laboratory of Mathematical Modeling and high performance Scientific computing Xiamen UniversityXiamen 361005China

In this paper, we design and analyze a space-time spectral method for the subdiffusion ***, we are facing two difficulties. The first is that the solutions of this equation are usually singular near the initial time. Consequently, traditional high-order numerical methods in time are inefficient. The second obstacle is that the resulting system of the space-time spectral approach is usually large and time-consuming to solve. We aim at overcoming the first difficulty by proposing a novel approach in time, which is based on variable transformation techniques. Suitable ψ-fractional Sobolev spaces and a new variational framework are introduced to establish the well-posedness of the associated variational problem. This allows us to construct our space-time spectral method using a combination of temporal generalized Jacobi polynomials(GJPs) and spatial Legendre polynomials. For the second difficulty, we propose a fast algorithm to effectively solve the resulting linear system. The fast algorithm makes use of a matrix diagonalization in space and QZ decomposition in time. Our analysis and numerical experiments show that the proposed method is exponentially convergent with respect to the polynomial degrees in both space and time directions, even though the exact solution has very limited regularity.

关键词： subdiffusion equations variable transformation Ψ-Sobolev spaces well-posedness space-time Galerkin spectral method error estimate fast algorithm

The quantum Ising model for perfect matching and solving it with variational quantum eigensolver

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Science China(Information Sciences) 2024年第9期67卷 306-320页

作者： Qilin ZHENG Pingyu ZHU Chao WU Miaomiao YU Weihong LUO Ping XU Institute for Quantum Information and State Key Laboratory of high performance computing College of Computer Science and Technology National University of Defense Technology Hefei National Laboratory

Obtaining all perfect matchings of a graph is a tough problem in graph theory, and its complexity belongs to the #P-Complete class. The problem is closely related to combinatorics, marriage matching problems, dense subgraphs, the Gaussian boson sampling, chemical molecular structures, and dimer *** this paper, we propose a quadratic unconstrained binary optimization formula of the perfect matching problem and translate it into the quantum Ising model. We can obtain all perfect matchings by mapping them to the ground state of the quantum Ising Hamiltonian and solving it with the variational quantum eigensolver. Adjusting the model's parameters can also achieve the maximum or minimum weighted perfect matching. The experimental results on a superconducting quantum computer of the Origin Quantum computing Technology Company show that our model can encode 2~n dimensional optimization space with only O（n） qubits consumption and achieve a high success probability of the ground state corresponding to all perfect matchings. In addition, the further simulation results show that the model can support a scale of more than 14 qubits, effectively resist the adverse effects of noise, and obtain a high success probability at a shallow variational depth. This method can be extended to other combinatorial optimization problems.

关键词： perfect matching Ising model quantum Hamiltonian variational quantum eigensolver quadratic unconstrained binary optimization

Nanophononic metamaterials induced proximity effect in heat flux regulation

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Frontiers of physics 2024年第2期19卷 149-156页

作者： Jian Zhang Haochun Zhang Gang Zhang School of Energy Science and Engineering Harbin Institute of TechnologyHarbin 150001China Institute of high performance computing Agency for ScienceTechnology and Research(A*STAR)Singapore 138632Singapore

Recent studies have shown that the construction of nanophononic metamaterials can reduce thermal conductivity without affecting electrical properties,making them promising in many fields of application,such as energy conversion and thermal ***,although extensive studies have been carried out on thermal conductivity reduction in nanophononic metamaterials,the local heat flux characteristic is still *** this work,we construct a heat flux regulator which includes a silicon nanofilm with silicon *** regulator has remarkable heat flux regulation ability,and various impacts on the regulation ability are ***,even in the region without nanopillars,the local heat current is still lower than that in pristine silicon nanofilms,reduced by the neighboring nanopillars through the thermal proximity *** combine the analysis of the phonon participation ratio with the intensity of localized phonon modes to provide a clear *** findings not only provide insights into the mechanisms of heat flux regulation by nanophononic metamaterials,but also will open up new research directions to control local heat flux for a broad range of applications,including heat management,thermoelectric energy conversion,thermal cloak,and thermal concentrator.

关键词： nanophononic metamaterials proximity effect

Strengthening-softening transition and maximum strength in Schwarz nanocrystals

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Nano Materials Science 2024年第3期6卷 320-328页

作者： Hanzheng Xing Jiaxi Jiang Yujia Wang Yongpan Zeng Xiaoyan Li Center for Advanced Mechanics and Materials Applied Mechanics LaboratoryDepartment of Engineering MechanicsTsinghua UniversityBeijing100084China Institute of high performance computing(IHPC) Agency for ScienceTechnology and Research(A*STAR)Singapore138632Singapore

Recently,a Schwarz crystal structure with curved grain boundaries(GBs)constrained by twin-boundary(TB)networks was discovered in nanocrystalline Cu through experiments and atomistic *** Cu with nanosized Schwarz crystals exhibited high strength and excellent thermal ***,the grainsize effect and associated deformation mechanisms of Schwarz nanocrystals remain ***,we performed large-scale atomistic simulations to investigate the deformation behaviors and grain-size effect of nanocrystalline Cu with Schwarz *** simulations showed that similar to regular nanocrystals,Schwarz nanocrystals exhibit a strengthening-softening transition with decreasing grain *** critical grain size in Schwarz nanocrystals is smaller than that in regular nanocrystals,leading to a maximum strength higher than that of regular *** simulations revealed that the softening in Schwarz nanocrystals mainly originates from TB migration(or detwinning)and annihilation of GBs,rather than GB-mediated processes(including GB migration,sliding and diffusion)dominating the softening in regular *** analyses of simulation data further showed that compared with those in regular nanocrystals,the GB-mediated processes in Schwarz nanocrystals are suppressed,which is related to the low volume fraction of amorphous-like GBs and constraints of TB *** smaller critical grain size arises from the suppression of GB-mediated processes.

关键词： Schwarz nanocrystal Curved grain boundary Atomistic simulation Grain size effect Maximum strength

Solving the subset sum problem by the quantum Ising model with variational quantum optimization based on conditional values at risk

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Science China(Physics,Mechanics & Astronomy) 2024年第8期67卷 43-55页

作者： Qilin Zheng Miaomiao Yu Pingyu Zhu Yan Wang Weihong Luo Ping Xu Institute for Quantum Information and State Key Laboratory of high performance computing College of Computer Science and TechnologyNational University of Defense TechnologyChangsha 410073China Hefei National Laboratory Hefei 230088China

The subset sum problem is a combinatorial optimization problem,and its complexity belongs to the nondeterministic polynomial time complete(NP-Complete)*** problem is widely used in encryption,planning or scheduling,and integer *** accurate search algorithm with polynomial time complexity has not been found,which makes it challenging to be solved on classical *** effectively solve this problem,we translate it into the quantum Ising model and solve it with a variational quantum optimization method based on conditional values at *** proposed model needs only n qubits to encode 2ndimensional search space,which can effectively save the encoding quantum *** model inherits the advantages of variational quantum algorithms and can obtain good performance at shallow circuit depths while being robust to noise,and it is convenient to be deployed in the Noisy Intermediate Scale Quantum *** investigate the effects of the scalability,the variational ansatz type,the variational depth,and noise on the ***,we also discuss the performance of the model under different conditional values at *** computer simulation,the scale can reach more than nine *** selecting the noise type,we construct simulators with different QVs and study the performance of the model with *** addition,we deploy the model on a superconducting quantum computer of the Origin Quantum Technology Company and successfully solve the subset sum *** model provides a new perspective for solving the subset sum problem.

关键词： subset sum problem quantum Ising model conditional values at risk variational quantum optimization

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A critical review towards the causes of the iron-based catalysts deactivation mechanisms in the selective oxidation of hydrogen sulfide to elemental sulfur from biogas

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Journal of Energy Chemistry 2024年第3期90卷 388-411,I0010页

作者： Mostafa Tarek Janaina S.Santos Victor Márquez Mohammad Fereidooni Mohammad Yazdanpanah Supareak Praserthdam Piyasan Praserthdam Center of Excellence on Catalysis and Catalytic Reaction Engineering(CECC) Department of Chemical EngineeringFaculty of EngineeringChulalongkorn UniversityBangkok 10330Thailan high-performance computing Unit(CECC-HCU) Center of Excellence on Catalysis and Catalytic Reaction Engineering(CECC)Chulalongkorn UniversityBangkok 10330Thailand

Hydrogen sulfide(H_(2)S) not only presents significant environmental concerns but also induces severe corrosion in industrial equipment,even at low *** various technologies,the selective oxidation of hydrogen sulfide(SOH_(2)S) to elemental sulfur(S) has emerged as a sustainable and environmentally friendly *** to its unique properties,iron oxide has been extensively investigated as a catalyst for SOH_(2)S;however,rapid deactivation has remained a significant *** causes of iron oxide-based catalysts deactivation mechanisms in SOH_(2)S,including sulfur or sulfate deposition,the transformation of iron species,sintering and excessive oxygen vacancy formation,and active site loss,are thoroughly examined in this *** focusing on the deactivation mechanisms,this review aims to provide valuable insights into enhancing the stability and efficiency of iron-based catalysts for SOH_(2)S.

关键词： Selective oxidation of H_(2)S Iron-based Catalysts Mechanism of deactivation Sulfur or sulfate deposition Transformation of iron species Sintering SDG 7

Mg/MgO interfaces as efficient hydrogen evolution cathodes causing accelerated corrosion of additive manufactured Mg alloys:A DFT analysis

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Journal of Magnesium and Alloys 2024年第1期12卷 110-119页

作者： Man-Fai Ng Kai Xiang Kuah Teck Leong Tan Daniel John Blackwood department of Materials Science&Engineering National University of Singapore9 Engineering Drive 1Singapore 117575Republic of Singapore Institute of high performance computing(IHPC) Agency for ScienceTechnology and Research(A∗STAR)1 Fusionopolis Way#16-16 ConnexisSingapore 138632Republic of Singapore

The corrosion rates of additive-manufactured Mg alloys are higher than their as-cast counterparts,possibly due to increased kinetics for the hydrogen evolution reaction on secondary phases,which may include oxide *** Kelvin Probe Force Microscopy demonstrated that MgO inclusions could act as cathodes for Mg corrosion,but their low conductivity likely precludes ***,the density of state calculations through density functional theory using hybrid HSE06 functional revealed overlapping electronic states at the Mg/MgO interface,which facilitates electron transfers and participates in redox *** determination of the hydrogen absorption energy at the Mg/MgO interface reveals it to be an excellent catalytic site,with HER being found to be a factor of 23x more efficient at the interface than on metallic *** results not only support the plausibility of the Mg/MgO interface being an effective cathode to the adjacent anodic Mg matrix during corrosion but also contribute to the understanding of the enhanced cathodic activities observed during the anodic dissolution of magnesium.

关键词： Magnesium Magnesium oxide Interface Hydrogen evolution DFT

Bioinspired sensing-memory-computing integrated vision systems: biomimetic mechanisms, design principles, and applications

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Science China(Information Sciences) 2024年第5期67卷 5-27页

作者： Yujie HUANG Yinlong TAN Yan KANG Yabo CHEN Yuhua TANG Tian JIANG Institute for Quantum Information and State Key Laboratory of high performance computing College of Computer National University of Defense Technology College of Advanced Interdisciplinary Studies National University of Defense Technology Institute for Quantum Science and Technology College of ScienceNational University of Defense Technology

With the explosion of sensory data in the Internet of Things(Io T) era, conventional machine vision systems are becoming increasingly difficult to meet the requirements of high efficiency, low energy consumption, and low latency due to their inherent shortcomings of separate sensing, memory, and computing units. Inspired by the retina and neuromorphic computing, the sensing-memory-computing integrated vision system(SMCVS) that features low power consumption, low latency, and high parallelism has been considered a promising technology to surpass the von Neumann architecture and realize strong artificial ***, novel materials like two-dimensional semiconductors and quantum dots with novel optoelectronic performance provide hardware carriers for implementing integrated sensing-memory-computing architectures,attracting considerable attention. This paper reviews the recent research progress in bioinspired vision systems in terms of biomimetic mechanisms, design principles, computational architectures, and ***, the biomimetic mechanisms are illustrated to guide the design of high-performance artificial visual perception systems. Then the research progress of optoelectronic-synapse-based bioinspired vision systems in the device principles and applications including image filtering, color recognition, visual adaptation, and motion detection are summarized. Finally, the challenges and future developing directions of the SMCVS are provided regarding bionic application, architecture design, and device fabrication.

关键词： sensing-memory-computing architecture neuromorphic computing retinomorphic device image recognition visual system

Derivatives of Intersection Local Time for Two Independent Symmetricα-stable Processes

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Acta Mathematica Sinica,English Series 2024年第5期40卷 1273-1292页

作者： Huan ZHOU Guang Jun SHEN Qian YU department of Mathematics Anhui Normal UniversityWuhu 241002P.R.China department of Mathematics Nanjing University of Aeronautics and AstronauticsNanjing 211106P.R.China Key Laboratory of Mathematical Modelling and high performance computing of Air Vehicles(NUAA) MIITNanjing 211106P.R.China

In this paper,we consider the derivatives of intersection local time for two independent d-dimensional symmetricα-stable processes X^(α) and X^(α)with respective indices α and α.We first study the sufficient condition for the existence of the derivatives,which makes us obtain the exponential integrability and H?lder *** we show that this condition is also necessary for the existence of derivatives of intersection local time at the ***,we also study the power variation of the derivatives.

关键词： Symmetric stable processes intersection local time exponential integrability power variation