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A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation

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arXiv 2023年

作者： Thomas, John C. Chen, Wei Xiong, Yihuang Barker, Bradford A. Zhou, Junze Chen, Weiru Rossi, Antonio Kelly, Nolan Yu, Zhuohang Zhou, Da Kumari, Shalini Barnard, Edward S. Robinson, Joshua A. Terrones, Mauricio Schwartzberg, Adam Ogletree, D. Frank Rotenberg, Eli Noack, Marcus M. Griffin, Sinéad Raja, Archana Strubbe, David A. Rignanese, Gian-Marco Weber-Bargioni, Alexander Hautier, Geoffroy Molecular Foundry Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Materials Sciences Division Lawrence Berkeley National Laboratory BerkeleyCA United States Thayer School of Engineering Dartmouth College HanoverNH03755 United States Institute of Condensed Matter and Nanoscicence Université catholique de Louvain Louvain-la-Neuve1348 Belgium Department of Physics University of California Merced MercedCA95343 United States Advanced Light Source Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Department of Materials Science and Engineering The Pennsylvania State University University ParkPA16082 United States Center for Two-Dimensional and Layered Materials The Pennsylvania State University University ParkPA16802 United States Department of Physics The Pennsylvania State University University ParkPA16802 United States Department of Chemistry The Pennsylvania State University University ParkPA16802 United States Applied Mathematics and Computational Research Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States

Point defects in two-dimensional materials are of key interest for quantum information science. However, the parameter space of possible defects is immense, making the identification of high-performance quantum defects very challenging. Here, we perform high-throughput (HT) first-principles computational screening to search for promising quantum defects within WS2, which present localized levels in the band gap that can lead to bright optical transitions in the visible or telecom regime. Our computed database spans more than 700 charged defects formed through substitution on the tungsten or sulfur site. We found that sulfur substitutions enable the most promising quantum defects. We computationally identify the neutral cobalt substitution to sulfur (Co0S) and fabricate it with scanning tunneling microscopy (STM). The Co0S electronic structure measured by STM agrees with first principles and showcases an attractive quantum defect. Our work shows how HT computational screening and nanoscale synthesis routes can be combined to design promising quantum defects. © 2023, CC BY.

关键词： Nanocrystals

On a global supersonic-sonic patch characterized by 2-D steady full Euler equations

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arXiv 2019年

作者： Hu, Yanbo Li, Jiequan Department of Mathematics Hangzhou Normal University Hangzhou311121 China Institute of Applied Physics and Computational Mathematics Beijing100088 China Center for Applied Physics and Technology Peking University 100084 China

Supersonic-sonic patches are ubiquitous in regions of transonic flows and they boil down to a family of degenerate hyperbolic problems in regions surrounded by a streamline, a characteristic curve and a possible sonic curve. This paper establishes the global existence of solutions in a whole supersonic-sonic patch characterized by the two-dimensional full system of steady Euler equations and studies solution behaviors near sonic curves, depending on the proper choice of boundary data extracted from the airfoil problem and related contexts. New characteristic decompositions are developed for the full system and a delicate local partial hodograph transformation is introduced for the solution estimates. It is shown that the solution is uniformly C1, 1 6 continuous up to the sonic curve and the sonic curve is also C1, 6 1 continuous.35L65, 35L80, 76H05 Copyright © 2019, The Authors. All rights reserved.

关键词： Euler equations

Leveraging randomized compiling for the quantum imaginary-time-evolution algorithm

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Physical Review Research 2022年第3期4卷 033140-033140页

作者： Jean-Loup Ville Alexis Morvan Akel Hashim Ravi K. Naik Marie Lu Bradley Mitchell John-Mark Kreikebaum Kevin P. O'Brien Joel J. Wallman Ian Hincks Joseph Emerson Ethan Smith Ed Younis Costin Iancu David I. Santiago Irfan Siddiqi Quantum Nanoelectronics Laboratory Dept. of Physics University of California at Berkeley Berkeley California 94720 USA Computational Research Division Lawrence Berkeley National Lab Berkeley California 94720 USA Materials Sciences Division Lawrence Berkeley National Lab Berkeley California 94720 USA Department of Electrical Engineering and Computer Science Massachusetts Institute of Technology Cambridge Massachusetts 02139 USA Inst. for Quantum Computing and Dept. of Applied Mathematics University of Waterloo Waterloo Ontario Canada N2L 3G1 Quantum Benchmark Inc. Kitchener Ontario Canada N2H 5G5

Recent progress in noisy intermediate-scale quantum (NISQ) hardware shows that quantum devices may be able to tackle complex problems even without error correction. However, coherent errors due to the increased complexity of these devices is an outstanding issue. They can accumulate through a circuit, making their impact on algorithms hard to predict and mitigate. Iterative algorithms like quantum imaginary time evolution are susceptible to these errors. This article presents the combination of both noise tailoring using randomized compiling and error mitigation with purification. We also show that cycle benchmarking gives an estimate of the reliability of the purification. We apply this method to the quantum imaginary time evolution of a transverse field Ising model and report an energy estimation error and a ground-state infidelity both below 1%. Our methodology is general and can be used for other algorithms and platforms. We show how combining noise tailoring and error mitigation will push forward the performance of NISQ devices.

关键词： Measurement-based quantum computing Quantum algorithms Quantum benchmarking Quantum computation Quantum control Quantum information processing Quantum simulation

Correction: Numerical study of unsteady reactive third-grade fluid flow in a microchannel through a porous medium subject to exothermic reaction

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Pramana 2025年第2期99卷 1-1页

作者： Khan, Idrees Chinyoka, Tiri Zulkifli, Rozli Ismail, Emad A A Awwad, Fuad A Hassan, Ahmed M Makinde, Oluwole D Ahmad, Zubair Department of Mechanical and Manufacturing Engineering Faculty of Engineering and Built Environment Universiti Kebangsaan Malaysia UKM Bangi Malaysia Centre for Research in Computational & Applied Mechanics University of Cape Town Rondebosch South Africa Department of Quantitative Analysis College of Business Administration King Saud University Riyadh Saudi Arabia Faculty of Engineering Future University in Egypt New Cairo Egypt Faculty of Military Science Stellenbosch University Saldanha South Africa Department of Mathematics and Physics University of Campania Caserta Italy

Theoretical study on adsorption and reaction of polymeric formic acid on the Cu(111) surface

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Physical Review Materials 2021年第7期5卷 075801-075801页

作者： Septia Eka Marsha Putra Fahdzi Muttaqien Yuji Hamamoto Kouji Inagaki Akitoshi Shiotari Jun Yoshinobu Yoshitada Morikawa Ikutaro Hamada Department of Precision Engineering Graduate School of Engineering Osaka University 2-1 Yamada-oka Suita Osaka 565-0871 Japan Department of Engineering Physics Institut Teknologi Sumatera Jalan Terusan Ryacudu Way Hui Jati Agung South Lampung 35365 Indonesia Instrumentation and Computational Physics Research Group Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jalan Ganesha 10 Bandung West Java 40132 Indonesia Master Program in Computational Science Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jalan Ganesha 10 Bandung West Java 40132 Indonesia Elements Strategy Initiative for Catalysts and Batteries (ESICB) Kyoto University Goryo-Ohara Nishikyou-ku Katsura Kyoto 615-8245 Japan Department of Advanced Materials Science The University of Tokyo 5-1-5 Kashiwanoha Kashiwa Chiba 277-8561 Japan The Institute for Solid State Physics The University of Tokyo 5-1-5 Kashiwanoha Kashiwa Chiba 277-8581 Japan Research Center for Precision Engineering Graduate School of Engineering Osaka University 2-1 Yamada-oka Suita Osaka 565-0871 Japan

We investigate the polymeric adsorption of formic acid (HCOOH) on the Cu(111) surface by means of density functional theory. We present structural models for the polymeric form of HCOOH on Cu(111) and characterize their stability, electronic, and vibrational properties. Based on the energetics and dynamics, as well as simulated scanning tunneling microscopy and atomic force microscopy images, we propose that the α polymorph is likely to be formed on the Cu(111) surface and can explain the experimental findings. We also study the initial step of the catalytic dehydrogenation of HCOOH and find that the O-H bond dissociation at the edge of the polymer is facilitated, rather than that forming hydrogen bonding, agreeing well with the experiments.

关键词： Adsorption Chemical bonding Chemical kinetics, dynamics & catalysis Electronic structure Surface & interfacial phenomena Surfaces Density functional theory First-principles calculations

Orthogonal die random measures, primes, and applications

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arXiv 2020年

作者： Bastian, Caleb Deen Rempala, Grzegorz A. Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Massive Dynamics PrincetonNJ08542 United States Department of Mathematics Ohio State University ColumbusOH43210 United States Division of Biostatistics Ohio State University ColumbusOH43210 United States

We show that the sequence of thinned uniform random counting measures converges weakly to the Poisson random measure. We call such measures ‘orthogonal dice’ due to their natural connection with certain counting problems and link the sizes of orthogonal dice with the primes by constructing the largest known prime orthogonal die. We give many examples of possible use of the construct of orthogonal dice in various areas of applications including gambling, cosmology, random matrices, approximation theory and circuits. The gambling example reveals for instance that fair six-sided die numbered {1, 2, 3, 4, 5, 6} generate negative covariance in point representations of hands across players, in contrast to seven-sided dice numbered {1, 2, 3, 4, 5, 6, 7} that generate zero covariance and are orthogonal. The cosmology example suggests that a ‘supermassive’ orthogonal die underlies the galaxy point patterns of the Universe. The random matrix application reveals that the variance of the spectral gap of the Gaussian orthogonal ensemble exhibits non-monotone scaling with thinning for the Dirac (empirical) random measure, in contrast to the orthogonal dice where the spectral gap variance is monotone. Finally, the approximation application shows that the discrete Legendre polynomials converge to the Charlier polynomials in Lp for integers p ≥ 1 whereas the electronic circuit/shot noise application identifies electric current as the Ornstein-Uhlenbeck process driven by an orthogonal die random *** Codes 60G57, 60G55, 60F05 Copyright © 2020, The Authors. All rights reserved.

关键词： Poisson distribution

Effect of Stark shift on low-energy interference structure in strong-field ionization

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arXiv 2020年

作者： Yang, Weifeng Li, Jie Jia, Wenbin Zhang, Hongdan Liu, Xiwang Zhu, Ming Song, Xiaohong Chen, Jing Research Center for Advanced Optics and Photoelectronics Department of Physics College of Science Shantou University Shantou Guangdong515063 China Institute of Mathematics Shantou University Shantou Guangdong515063 China MOE Key Laboratory of Intelligent Manufacturing Technology Shantou University Shantou Guangdong515063 China HEDPS Center for Applied Physics and Technology Peking University Beijing100084 China Institute of Applied Physics and Computational Mathematics P. O. Box 8009 Beijing100088 China

An improved quantum trajectory Monte Carlo method involving the Stark shift of the initial state, Coulomb potential, and multielectron polarization-induced dipole potential is used to revisit the origin of the low-energy interference structure in the photoelectron momentum distribution of the xenon atom subjected to an intense laser field, and resolve the different contributions of these three effects. In addition to the well-studied radial finger-like interference structure, a ring-like interference structure induced by interference among electron wave packets emitted from multicycle time windows of the laser field is found in the low energy part of the photoelectron momentum spectrum. It is attributed to the combined effect of the Coulomb potential and Stark shift. Our finding provides new insight into the imaging of electron dynamics of atoms and molecules with intense laser fields. © 2020, CC BY.

关键词： Monte Carlo methods

Temperature-Induced Lifshitz Transition and Possible Excitonic Instability in ZrSiSe

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Physical Review Letters 2020年第23期124卷 236601-236601页

作者： F. C. Chen Y. Fei S. J. Li Q. Wang X. Luo J. Yan W. J. Lu P. Tong W. H. Song X. B. Zhu L. Zhang H. B. Zhou F. W. Zheng P. Zhang A. L. Lichtenstein M. I. Katsnelson Y. Yin Ning Hao Y. P. Sun Key Laboratory of Materials Physics Institute of Solid State Physics HFIPS Chinese Academy of Sciences Hefei 230031 China University of Science and Technology of China Hefei 230026 China Department of Physics Zhejiang University Hangzhou 310027 China Institute of Applied Physics and Computational Mathematics Beijing 100088 China Anhui Province Key Laboratory of Condensed Matter Physics at Extreme Conditions High Magnetic Field Laboratory HFIPS Chinese Academy of Sciences Hefei 230031 China College of Mathematics and Physics Beijing University of Chemical Technology Beijing 100029 China School of Physics and Physical Engineering Qufu Normal University Qufu 273165 China Institute for Theoretical Physics University Hamburg Jungiusstrasse 9 D-20355 Hamburg Germany Theoretical Physics and Applied Mathematics Department Ural Federal University Mira Street 19 620002 Ekaterinburg Russia Institute for Molecules and Materials Radboud University Heijendaalseweg 135 NL-6525AJ Nijmegen The Netherlands Collaborative Innovation Center of Microstructures Nanjing University Nanjing 210093 China

The nodal-line semimetals have attracted immense interest due to the unique electronic structures such as the linear dispersion and the vanishing density of states as the Fermi energy approaching the nodes. Here, we report temperature-dependent transport and scanning tunneling microscopy (spectroscopy) [STM(S)] measurements on nodal-line semimetal ZrSiSe. Our experimental results and theoretical analyses consistently demonstrate that the temperature induces Lifshitz transitions at 80 and 106 K in ZrSiSe, which results in the transport anomalies at the same temperatures. More strikingly, we observe a V-shaped dip structure around Fermi energy from the STS spectrum at low temperature, which can be attributed to co-effect of the spin-orbit coupling and excitonic instability. Our observations indicate the correlation interaction may play an important role in ZrSiSe, which owns the quasi-two-dimensional electronic structures.

关键词： Single crystal materials First-principles calculations Scanning tunneling spectroscopy

CEPC Technical Design Report

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Radiation Detection Technology and Methods 2024年第1期8卷 I0003-I0016,1-1091页

作者： Waleed Abdallah Tiago Carlos Adorno de Freitas Konstantin Afanaciev Shakeel Ahmad Ijaz Ahmed Xiaocong Ai Abid Aleem Wolfgang Altmannshofer Fabio Alves Weiming An Rui An Daniele Paolo Anderle Stefan Antusch Yasuo Arai Andrej Arbuzov Abdesslam Arhrib Mustafa Ashry Sha Bai Yu Bai Yang Bai Vipul Bairathi Csaba Balazs Philip Bambade Yong Ban Tripamo Bandyopadhyay Shou-Shan Bao Desmond P.Barber Ayse Bat Varvara Batozskaya Subash Chandra Behera Alexander Belyaev Michele Bertucci Xiao-Jun Bi Yuanjie Bi Tianjian Bian Fabrizio Bianchi Thomas Biekotter Michela Biglietti Shalva Bilanishvili Deng Binglin Denis Bodrov Anton Bogomyagkov Serge Bondarenko Stewart Boogert Maarten Boonekamp Marcello Borri Angelo Bosotti Vincent Boudry Mohammed Boukidi Igor Boyko Ivanka Bozovic Giuseppe Bozzi Jean-Claude Brient Anastasiia Budzinskaya Masroor Bukhari Vladimir Bytev Giacomo Cacciapaglia Hua Cai Wenyong Cai Wujun Cai Yijian Cai Yizhou Cai Yuchen Cai Haiying Cai Huacheng Cai Lorenzo Calibbi Junsong Cang Guofu Cao Jianshe Cao Antoine Chance Xuejun Chang Yue Chang Zhe Chang Xinyuan Chang Wei Chao Auttakit Chatrabhuti Yimin Che Yuzhi Che Bin Chen Danping Chen Fuqing Chen Fusan Chen Gang Chen Guoming Chen Hua-Xing Chen Huirun Chen Jinhui Chen Ji-Yuan Chen Kai Chen Mali Chen Mingjun Chen Mingshui Chen Ning Chen Shanhong Chen Shanzhen Chen Shao-Long Chen Shaomin Chen Shiqiang Chen Tianlu Chen Wei Chen Xiang Chen Xiaoyu Chen Xin Chen Xun Chen Xurong Chen Ye Chen Ying Chen Yukai Chen Zelin Chen Zilin Chen Gang Chen Boping Chen Chunhui Chen Hok Chuen Cheng Huajie Cheng Shan Cheng Tongguang Cheng Yunlong Chi Pietro Chimenti Wen Han Chiu Guk Cho Ming-Chung Chu Xiaotong Chu Ziliang Chu Guglielmo Coloretti Andreas Crivellin Hanhua Cui Xiaohao Cui Zhaoyuan Cui Brunella D'Anzi Ling-Yun Dai Xinchen Dai Xuwen Dai Antonio De Maria Nicola De Filippis Christophe De La Taille Francesca De Mori Chiara De Sio Elisa Del Core Shuangxue Deng Wei-Tian Deng Zhi Deng Ziyan Deng Bhupal Dev Tang Dewen Biagio Di Micco Ran Ding Siqin Dingl Yadong Ding Haiyi Dong Jianin AGH University of Science and Technology Faculty of Physics and Applied Computer ScienceKrakow Anhui University HefeiAnhui Applied Physics Department Federal Urdu University of ArtsScience and TechnologyIslamabad Banaras Hindu University Institute of ScienceVaranasi Bandirma Onyedi Eylul University Bandirma Beihang University Beijing Beijing Computational Science Research Center Beijing Beijing Conveyi LTD Beijing Beijing Glass Research Institute Co. LtdBeijing Beijing Institute of Technology Beijing Beijing Normal University Beijing Brown University ProvidenceRI Budker Institute of Nuclear Physics Novosibirsk Cadi Ayyad University Laboratory of Fundamental and Applied PhysicsPolydisciplinary FacultyMarrakech Cairo University Giza Center for Theory and Computation National Tsing Hua UniversityHsinchu Central China Normal University WuhanHubei Central South University ChangshaHunan Centro de Fisica Teorica de Particulas Universidade Tecnica de LisboaLisboa Chengdu KaitengSifang Digital Radio&TV Equipment Co. LtdChengduSichuan China academy of engineering physics MianyangSichuan China building materials academy Beijing China Center of Advanced Science and Technology Beijing China Institute of Atomic Energy Beijing China Jiliang University HangzhouZhejiang China Nuclear Instrument CO. LTDBeijing China University of Geosciences Beijing China University of Geosciences WuhanHubei China University of Mining and Technology XuzhouJiangsu China West Normal University NanchongSichuan Chongqing University Department of PhysicsChongqing Chulalongkorn University Bangkok City University of Hong Kong Department of PhysicsHong Kong Cockcroft Institute Daresbury Cornell University IthacaNY CPPM(AMU/IPhU&CNRS/INP) Marseille Dalian Minzu University DalianLiaoning Dalian University of Technology Department of PhysicsDalian Deutsches Elektronen-Synchrotron DESY Hamburg Dzhelepov Laboratory of Nuclear Problems of Joint Institute for Nuclear Research(DLNP JINR) Dubna East China University Of Science And Technol

The Circular Electron Positron Collider(CEPC)is a large scientific project initiated and hosted by China,fostered through extensive collaboration with international *** complex comprises four accelerators:a 30 GeV Linac,a 1.1 GeV Damping Ring,a Booster capable of achieving energies up to 180 GeV,and a Collider operating at varying energy modes(Z,W,H,and tt).The Linac and Damping Ring are situated on the surface,while the subterranean Booster and Collider are housed in a 100 km circumference underground tunnel,strategically accommodating future expansion with provisions for a potential Super Proton Proton Collider(SPPC).The CEPC primarily serves as a Higgs *** its baseline design with synchrotron radiation(SR)power of 30 MW per beam,it can achieve a luminosity of 5×10^(34)cm^(-2)s^(-1)per interaction point(IP),resulting in an integrated luminosity of 13 ab^(-1)for two IPs over a decade,producing 2.6 million Higgs *** the SR power to 50 MW per beam expands the CEPC's capability to generate 4.3 million Higgs bosons,facilitating precise measurements of Higgs coupling at sub-percent levels,exceeding the precision expected from the HL-LHC by an order of *** Technical Design Report(TDR)follows the Preliminary Conceptual Design Report(Pre-CDR,2015)and the Conceptual Design Report(CDR,2018),comprehensively detailing the machine's layout,performance metrics,physical design and analysis,technical systems design,R&D and prototyping efforts,and associated civil engineering ***,it includes a cost estimate and a preliminary construction timeline,establishing a framework for forthcoming engineering design phase and site selection *** is anticipated to begin around 2027-2028,pending government approval,with an estimated duration of 8 *** commencement of experiments and data collection could potentially be initiated in the mid-2030s.

关键词： initiated exceeding precise