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Theoretical understanding of correlation between magnetic phase transition and the superconducting dome in high-Tc cuprates

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Science China(Physics,Mechanics & Astronomy) 2024年第2期67卷 167-173页

作者： Chen Zhang Cai-Xin Zhang Su-Huai Wei Haiqing Lin Hui-Xiong Deng State Key Laboratory of Superlattices and Microstructures Institute of SemiconductorsChinese Academy of SciencesBeijing 100083China center of Materials Science and Optoelectronics engineering University of Chinese Academy of SciencesBeijing 100049China Beijing computational Science Research center Beijing 100193China

Many issues concerning the origin of high-temperature superconductivity(HTS)are still under *** example,how the magnetic order varies with doping and its relationship with the superconducting temperature(Tc);and why Tcalways peaks near the quantum critical *** this paper,taking hole-doped La_(2)CuO_(4)as a classical example,we employ the first-principles band structure and total energy calculations with Monte Carlo simulations to explore how the symmetry-breaking magnetic ground state evolves with hole doping and the origin of a dome-shaped superconductivity region in the phase *** demonstrate that the local antiferromagnetic order and doping play key roles in determining the electron-phonon coupling,thus ***,the La_(2)CuO_(4)possesses a checkerboard local antiferromagnetic ground *** the hole doping increases,Tcincreases with the enhanced electron-phonon coupling *** as the doping increases further,the strength of the antiferromagnetic interaction weakens and spin fluctuation *** the critical doping level,a magnetic phase transition occurs that reduces the local antiferromagnetism-assisted electron-phonon coupling,thus diminishing the *** superconductivity disappears in the heavily overdoped region when the ferromagnetic order *** observations could account for why cuprates have a dome-shaped superconductivity region in the phase *** study,thus,contributes to a fundamental understanding of the correlation between doping,local magnetic order,and superconductivity of HTS.

关键词： high-temperature superconductivity antiferromagnetic order electron-phonon coupling doping effect cuprates

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Stereoselective recognition of morphine enantiomers by μ-opioid receptor

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National Science Review 2024年第3期11卷 183-191页

作者： Yibo Wang Van A.Ngo Xiaohui Wang Laboratory of Chemical Biology Changchun Institute of Applied ChemistryChinese Academy of Sciences Advanced Computing for Life sciences and engineering Group Science Engagement Section National Center for Computational Sciences Oak Ridge National Lab School of Applied Chemistry and engineering University of Science and Technology of China Beijing National Laboratory for Molecular sciences

Stereospecific recognition of chiral molecules plays a crucial role in biological systems. The μ-opioid receptor（MOR） exhibits binding affinity towards（-）-morphine, a well-established gold standard in pain management, while it shows minimal binding affinity for the（+）-morphine enantiomer, resulting in a lack of analgesic activity. Understanding how MOR stereoselectively recognizes morphine enantiomers has remained a puzzle in neuroscience and pharmacology for over half-a-century due to the lack of direct observation techniques. To unravel this mystery, we constructed the binding and unbinding processes of morphine enantiomers with MOR via molecular dynamics simulations to investigate the thermodynamics and kinetics governing MOR's stereoselective recognition of morphine enantiomers. Our findings reveal that the binding of（-）-morphine stabilizes MOR in its activated state, exhibiting a deep energy well and a prolonged residence time. In contrast,（+）-morphine fails to sustain the activation state of ***, the results suggest that specific residues, namely D1142.50and D1473.32, are deprotonated in the active state of MOR bound to（-）-morphine. This work highlights that the selectivity in molecular recognition goes beyond binding affinities, extending into the realm of residence time.

关键词： stereoselective recognition thermodynamics and kinetics residence time morphine enantiomers μ-opioid receptor

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A Deep Learning Method for Computing Eigenvalues of the Fractional Schrödinger Operator

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Journal of Systems Science & Complexity 2024年第2期37卷 391-412页

作者： GUO Yixiao MING Pingbing LSEC Institute of Computational Mathematics and Scientific/Engineering ComputingAcademy of Mathematics and Systems ScienceChinese Academy of SciencesBeijing 100190China School of Mathematical sciences University of Chinese Academy of SciencesBeijing 100049China

The authors present a novel deep learning method for computing eigenvalues of the fractional Schrödinger *** proposed approach combines a newly developed loss function with an innovative neural network architecture that incorporates prior knowledge of the *** improvements enable the proposed method to handle both high-dimensional problems and problems posed on irregular bounded *** authors successfully compute up to the first 30 eigenvalues for various fractional Schrödinger *** an application,the authors share a conjecture to the fractional order isospectral problem that has not yet been studied.

关键词： Eigenvalue problem deep learning fractional Schrödinger operator isospectral problem

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A Composite Ansatz for Calculation of Dynamical Structure Factor

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Chinese Physics Letters 2024年第1期41卷 92-103页

作者：张玉佩莫崇杰张平康炜 HEDPS Center for Applied Physics and Technologyand School of PhysicsPeking UniversityBeijing 100871China Beijing computational Science Research center Beijing 100193China Institute of Applied Physics and computational Mathematics Beijing 100088China HEDPS Center for Applied Physics and Technologyand College of EngineeringPeking UniversityBeijing 100871China

We propose an ansatz without adjustable parameters for the calculation of a dynamical structure *** ansatz combines the quasi-particle Green’s function,especially the contribution from the renormalization factor,and the exchange-correlation kernel from time-dependent density functional theory together,verified for typical metals and semiconductors from a plasmon excitation regime to the Compton scattering *** has the capability to reconcile both small-angle and large-angle inelastic x-ray scattering(IXS)signals with muchimproved accuracy,which can be used as the theoretical base model,in inversely inferring electronic structures of condensed matter from IXS experimental signals *** may also be used to diagnose thermal parameters,such as temperature and density,of dense plasmas in x-ray Thomson scattering experiments.

关键词： excitation inverse verified

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Pure quantum gradient descent algorithm and full quantum variational eigensolver

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Frontiers of physics 2024年第2期19卷 221-234页

作者： Ronghang Chen Zhou Guang Cong Guo Guanru Feng Shi-Yao Hou College of Physics and Electronic engineering Center for Computational SciencesSichuan Normal UniversityChengdu 610068China Shenzhen SpinQ Technology Co. Ltd.Shenzhen 518045China DEEPROUTE.AI

Optimization problems are prevalent in various fields,and the gradient-based gradient descent algorithm is a widely adopted optimization ***,in classical computing,computing the numerical gradient for a function with variables necessitates at least d+1 function evaluations,resulting in a computational complexity of O(d).As the number of variables increases,the classical gradient estimation methods require substantial resources,ultimately surpassing the capabilities of classical ***,leveraging the principles of superposition and entanglement in quantum mechanics,quantum computers can achieve genuine parallel computing,leading to exponential acceleration over classical algorithms in some *** this paper,we propose a novel quantum-based gradient calculation method that requires only a single oracle calculation to obtain the numerical gradient result for a multivariate *** complexity of this algorithm is just O(1).Building upon this approach,we successfully implemented the quantum gradient descent algorithm and applied it to the variational quantum eigensolver(VQE),creating a pure quantum variational optimization *** with classical gradient-based optimization algorithm,this quantum optimization algorithm has remarkable complexity advantages,providing an efficient solution to optimization *** proposed quantum-based method shows promise in enhancing the performance of optimization algorithms,highlighting the potential of quantum computing in this field.

关键词： quantum algorithm gradient descent variational quantum algorithm

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Flow instability of supercritical hydrocarbon fuel in a multi-channel cooling system

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Chinese Journal of Aeronautics 2024年第2期37卷 283-295页

作者： Yichao JIN Kun WU Xuejun FAN Institute of Applied Physics and computational Mathematics Beijing 100094China Institute of Mechanics Chinese Academy of SciencesBeijing 100190China School of engineering Science University of Chinese Academy of SciencesBeijing 100049China

Thermally-induced flow instabilities are a critical issue in multi-channel regenerative cooling *** particular,the interactions between Density-Wave Oscillations(DWO)and Flow Maldistribution(FMD)can result in complex and disastrous instability *** study investigates the instability behaviors of hydrocarbon fluid in a four-channel system with a constant heat flux ratio using both frequency-and time-domain *** the heat flux increases,the in-tube flow sequentially destabilizes in each channel and converges to new equilibrium states,leading to the emergence of FMD *** also causes the system eigenvalue to change repeatedly from negative to positive rather than increasing ***,the system eigenvalues are between those of the two most unstable channels,indicating that the stability behavior of the entire system is dictated by the most unstable *** FMD occurs,flow oscillations are activated in channels with weak stability,and the in-tube flow is observed to evolve into various flow patterns,including stable flow,self-sustained oscillation,oscillation divergence,quasiperiodic oscillation,and oscillation *** novel instability mode of oscillation excursion involves a spontaneous transition of operating *** oscillates from an equilibrium state and then stabilizes at a new operational state after oscillation-induced ***,the newfound stable state may also be only temporary,with the in-tube flow regressing to the initial state,resulting in quasi-periodic oscillation.

关键词： Cooling Supercritical fluids Hydrocarbons Flow instability Flow maldistribution Density-wave oscillations

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A General Simulation Method for Complex Deformation of Irregular-Shaped Origami Configurations

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Acta Mechanica Solida Sinica 2024年第1期37卷 90-98页

作者： Zhaochen Dong Yichao Zhu Xu Guo State Key Laboratory of Structural Analysis for Industrial Equipment Department of Engineering MechanicsInternational Research Center for Computational MechanicsDalian University of TechnologyDalian 116023China

Most existing treatments for origami-folding simulations have focused on regular-shaped *** article aims to introduce a general strategy for simulating and analyzing the deformation process of irregular shapes by means of computational capabilities *** better simulate origami deformation with folding orders,the concept of plane follow-up is introduced to achieve automated computer simulation of complex folding patterns,thereby avoiding intersection and penetration between *** on the evaluation criteria such as the lowest storage energy with tightening and the fastest pace from tightening to unfolding,the optimal crease distribution patterns for four irregular(‘N’-,‘T’-,‘O’-,and‘P’-shaped)origami configurations are then presented under five *** the dimensions of the origami are fixed,it is discovered that simpler folding patterns lead to faster deformation of the origami *** the folding complexity is fixed,higher strain energy results in more rapid origami expansion.

关键词： Irregular-shaped origami Complex deformation Computer-aided origami design General simulation

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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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Computer Modeling in engineering & sciences 2024年第5期139卷 1337-1356页

作者： Qianqian Shao Min Wang Nuo Xu School of Petroleum engineering Guangdong University of Petrochemical TechnologyMaoming525000China Mechanics Division Beijing Computational Science Research CenterBeijing100193China

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 *** continuity equation and momentum equation are solved by handling pressure-velocity coupling using the SIMPLE *** electrochemical reaction rates in the catalyst layers(CLs)of the cathode and anode are calculated using the Butler-Volmer *** multiphase mixture model describes the multiphase transport process of gas mixtures and liquid water in the fuel *** 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 ***-flow and counter-flow modes influence the current density distribution and temperature *** 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 *** 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 ***,the counter-flowmode results in a more evenly distributed temperature and a lower maximum temperature than the co-flow ***,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.

关键词： PEMFC full coupling model Butler-Volmer equation multiphase mixture model co-flow mode counter-flow mode

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Generating barcodes for nanopore sequencing data with PRO

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Fundamental Research 2024年第4期4卷 785-794页

作者： Ting Yu Zitong Ren Xin Gao Guojun Li Renmin Han Research center for Mathematics and Interdisciplinary sciences Frontiers Science Center for Nonlinear Expectations(Ministry of Education)Shandong UniversityShandong 266000China Computer Electrical and Mathematical Sciences and Engineering Division&Computational Bioscience Research CenterKing Abdullah University of Science and TechnologyThuwal 23955Saudi Arabia

DNA barcodes,short and unique DNA sequences,play a crucial role in sample identification when processing many samples simultaneously,which helps reduce experimental ***,the low quality of long-read sequencing makes it difficult to identify barcodes accurately,which poses significant challenges for the design of barcodes for large numbers of samples in a single sequencing ***,we present a comprehensive study of the generation of barcodes and develop a tool,PRO,that can be used for selecting optimal barcode sets and *** formulate the barcode design problem as a combinatorial problem and prove that finding the optimal largest barcode set in a given DNA sequence space in which all sequences have the same length is theoretically *** practical applications,we developed the novel method PRO by introducing the probability divergence between two DNA sequences to expand the capacity of barcode kits while ensuring demultiplexing ***,the maximum size of the barcode kits designed by PRO is 2,292,which keeps the length of barcodes the same as that of the official ones used by Oxford Nanopore Technologies(ONT).We validated the performance of PRO on a simulated nanopore dataset with high error *** demultiplexing accuracy of PRO reached 98.29%for a barcode kit of size 2,922,4.31%higher than that of Guppy,the official demultiplexing *** the size of the barcode kit generated by PRO is the same as the official size provided by ONT,both tools show superior and comparable demultiplexing accuracy.

关键词： Third-generation sequencing Nanopore sequencing DNA barcode Farthest point sampling algorithm High throughput

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Unsupervised intrusion detection system for in-vehicle communication networks

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Journal of Safety Science and Resilience 2024年第2期5卷 119-129页

作者： Kabilan N Vinayakumar Ravi V Sowmya center for computational engineering and Networking(CEN) Amrita School of Artificial InteligenceAmrita Vishwa VidyapeethamCoimbatoreIndia center for Artificial Intlligence Prince Mohammad Bin Fahd UniversityKhobarSaudi Arabia

In-vehicle communication has been optimized day to day to keep updated of the *** area network(CAN)is used as a standard communication method because of its efficient and reliable ***,CAN is prone to several network level attacks because of its lack in security *** methods have been introduced to incorporate this in *** proposed an unsupervised method of intrusion detection for in-vehicle communication networks by combining the optimal feature extracting ability of autoencoders and more precise clustering using fuzzy C-means(FCM).The proposed method is light weight and requires less computation *** performed an extensive experiment and achieved an accuracy of 75.51%with the ML35o in-vehicle intrusion *** experimental result,the proposed method also works better for other intrusion detection problems like wireless intrusion detection datasets such as WNS-DS with accuracy of 84.05%and network intrusion detection datasets such as KDDCup with accuracy 60.63%,UNSW_NB15 with accuracy 73.62%and Information Security center of Excellence(Iscx)with accuracy 74.83%.Overall,the proposed method outperforms the existing methods and avoids labeled datasets when training an in-vehicle intrusion detection *** results of the experiment of our proposed method performed on various intru-sion detection datasets indicate that the proposed approach is generalized and robust in detecting intrusions and can be effectively deployed in real time to monitor CAN traffic in vehicles and proactively alert during attacks.

关键词： Controlarea network Intrusiondetection Unsupervised learning Autoencoders Fuzzy C-means

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