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Electron-phonon coupling in d-electron solids: A temperature-dependent study of rutile TiO2 by first-principles theory and two-photon photoemission

arXiv

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arXiv 2020年

作者： Shang, Honghui Argondizzo, Adam Tan, Shijing Zhao, Jin Rinke, Patrick Carbogno, Christian Scheffler, Matthias Petek, Hrvoje Fritz-Haber-Institut der Max-Planck-Gesellschaft Faradayweg 46 Berlin-DahlemD-14195 Germany Department of Physics and Astronomy Pittsburgh Quantum Institute University of Pittsburgh PittsburghPA15260 United States Department of Physics University of Science and Technology of China Hefei230026 China Department of Applied Physics Aalto University P.O. Box 11100 AaltoFI-00076 Finland State Key Laboratory of Computer Architecture Institute of Computing Technology Chinese Academy of Sciences Beijing100190 China

Rutile TiO2 is a paradigmatic transition-metal oxide with applications in optics, electronics, photocatalysis, etc., that are subject to pervasive electron-phonon interaction. To understand how energies of its electronic bands, and in general semiconductors or metals where the frontier orbitals have a strong d-band character, depend on temperature, we perform a comprehensive theoretical and experimental study of the effects of electron-phonon (e-p) interactions. In a two-photon photoemission (2PP) spectroscopy study we observe an unusual temperature dependence of electronic band energies within the conduction band of reduced rutile TiO2, which is contrary to the well-understood sp-band semiconductors and points to a so far unexplained dichotomy in how the e-p interactions affect differently the materials where the frontier orbitals are derived from the sp- and d orbitals. To develop a broadly applicable model, we employ state-of-the-art first-principles calculations that explain how phonons promote interactions between the Ti-3d orbitals of the conduction band within the octahedral crystal field. The characteristic difference in e-p interactions experienced by the Ti-3d orbitals of rutile TiO2 crystal lattice are contrasted with the more familiar behavior of the Si-2s orbitals of stishovite SiO2 polymorph, in which the frontier 2s orbital experiences a similar crystal field with the opposite effect. The findings of this analysis of how e-p interactions affect the d- and sp-orbital derived bands can be generally applied to related materials in a crystal field. The calculated temperature dependence of d-orbital derived band energies agrees well with and explains the temperature-dependent inter-d-band transitions recorded in 2PP spectroscopy of TiO2. The general understanding of how e-pinteractions affect d-orbital derived bands is likely to impact the understanding of temperature-dependent properties of highly correlated materials. Copyright © 2020, The Authors. All r

关键词： Temperature distribution

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Genetic Algorithm Optimized Support Vector Machine in NOMA-based Satellite Networks with Imperfect CSI

Genetic Algorithm Optimized Support Vector Machine in NOMA-b...

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IEEE International Conference on Acoustics, Speech and Signal Processing

作者： Xiaojuan Yan Kang An Cheng-Xiang Wang Wei-Ping Zhu Yusheng Li Zhiqiang Feng National Mobile Commun. Research Lab School of Info. Science and Eng. Southeast University Nanjing China Sixty-third Research Institute National University of Defense Technology Nanjing China Department of Electrical and Computer Engineering Concordia University Montreal Canada College of Mechanical Naval Architecture and Ocean Engineering Beibu Gulf University Qinzhou China

ISBN: (数字)9781509066315

ISBN: (纸本)9781509066322

With the help of a power-domain non-orthogonal multiple access (NOMA) scheme, satellite networks can simultaneously serve multiple users within limited time/spectrum resource block. However, the existence of channel estimation errors inevitably degrade the judgment on users' channel state information (CSI) accuracy, thus affecting the user pairing processing and suppressing the superiority of the NOMA scheme. Inspired by the advantages of machine learning (ML) algorithms, we propose an improved support vector machine (SVM) scheme to reduce the inappropriate user pairing risks and enhance the performance of NOMA based satellite networks with imperfect CSI. Particularly, a genetic algorithm (GA) is employed to optimize the regularization and kernel parameters of the SVM, which effectively improves the classification accuracy of the proposed scheme. Simulations are provided to demonstrate that the performance of the proposed method is better than that with random user paring strategy, especially in the scenario with a large number of users.

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Quick and Accurate False Data Detection in Mobile Crowd Sensing

Quick and Accurate False Data Detection in Mobile Crowd Sens...

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IEEE Annual Joint Conference: INFOCOM, IEEE computer and Communications Societies

作者： Kun Xie Xiaocan Li Xin Wang Gaogang Xie Dongliang Xie Zhenyu Li Jigang Wen Zulong Diao College of Computer Science and Electronics Engineering Hunan University Changsha China Department of Electrical and Computer Engineering State University of New York at Stony Brook State Key Laboratory of Computer Architecture Institute of Computing Technology Chinese Academy of Sciences State key Laboratory of Networking and Switching Technology Beijing University of Posts and Telecommunications

With the proliferation of smartphones, a novel sensing paradigm called Mobile Crowd Sensing (MCS) has emerged very recently. However, the attacks and faults in MCS cause a serious false data problem. Observing the intrinsic low dimensionality of general monitoring data and the sparsity of false data, false data detection can be performed based on the separation of normal data and anomalies. Although the existing separation algorithm based on Direct Robust Matrix Factorization (DRMF) is proven to be effective, requiring iteratively performing Singular Value Decomposition (SVD) for low-rank matrix approximation would result in a prohibitively high accumulated computation cost when the data matrix is large. In this work, we observe the quick false data location feature from our empirical study of DRMF, based on which we propose an intelligent Light weight Low Rank and False Matrix Separation algorithm (LightLRFMS) that can reuse the previous result of the matrix decomposition to deduce the one for the current iteration step. Our algorithm can largely speed up the whole iteration process. From a theoretical perspective, we validate that LightLRFMS only requires one round of SVD computation and thus has very low computation cost. We have done extensive experiments using a PM 2.5 air condition trace and a road traffic trace. Our results demonstrate that LightLRFMS can achieve very good false data detection performance with the same highest detection accuracy as DRMF but with up to 10 times faster speed thanks to its lower computation cost.

关键词： Sparse matrices Sensors Matrix decomposition Monitoring Matrix converters Roads Wireless sensor networks

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Extrapolating continuous color emotions through deep learning

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Physical Review Research 2020年第3期2卷 033350-033350页

作者： Vishaal Ram Laura P. Schaposnik Nikos Konstantinou Eliz Volkan Marietta Papadatou-Pastou Banu Manav Domicele Jonauskaite Christine Mohr Milton High School Milton Georgia 30004 USA Department of Mathematics Statistics and Computer Science University of Illinois Chicago Illinois 60607 USA Department of Rehabilitation Sciences Faculty of Health Sciences Cyprus University of Technology Limassol 3036 Cyprus Department of Psychology Cyprus International University Nicosia 99258 Cyprus National and Kapodistrian University of Athens Athens 157 72 Greece Kadir Has University Faculty of Art and Design Department of Interior Architecture and Environmental Design Kadir Has Caddesi 34083 Cibali-İstanbul Institute of Psychology University of Lausanne Lausanne 1015 Switzerland

By means of an experimental dataset, we use deep learning to implement an RGB (red, green, and blue) extrapolation of emotions associated to color, and do a mathematical study of the results obtained through this neural network. In particular, we see that males (type-m individuals) typically associate a given emotion with darker colors, while females (type-f individuals) associate it with brighter colors. A similar trend was observed with older people and associations to lighter colors. Moreover, through our classification matrix, we identify which colors have weak associations to emotions and which colors are typically confused with other colors.

关键词： Animal behavior Memory Speech

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swMD: Performance Optimizations for Molecular Dynamics Simulation on Sunway Taihulight

swMD: Performance Optimizations for Molecular Dynamics Simul...

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IEEE International Conference on Big Data and Cloud Computing (BdCloud)

作者： Kun Li Shigang Li Bei Wang Yifeng Chen Yunquan Zhang State Key Laboratory of Computer Architecture Institute of Computing Technology Chinese Academy of Sciences Beijing School of Computer and Control Engineering University of Chinese Academy of Sciences Beijing Department of Computer Science ETH Zurich HCST Key Lab at School of EECS Peking University Beijing

ISBN: (数字)9781728143286

ISBN: (纸本)9781728143293

Molecular dynamics is an extensively utilized computational tool for solids, liquids and molecules simulation. Currently, much research on molecular dynamics simulation focuses on simplifying forces or parallelizing tasks to reduce the overheads of forces computation. However, the molecular dynamics simulation still remains challenging since the communication and neighbor list construction are time-consuming in the existing algorithm. In this paper, we propose a swMD optimization strategy including a new communication mode called ghost communication to reduce superfluous communication overheads and an innovative neighbor list algorithm to improve the construction efficiency of it. Moreover, we accelerate computation by utilizing many-core resources on Sunway Taihulight and present an auto-tuning Producer-Consumer pairing algorithm to make neighbor list construction happen in fast register communication. Compared to traditional methods, swMD optimization strategy obtains a maximal 82.2% and an average of 79.4% performance improvement. We also evaluate the scalability up to 266,240 cores and the results demonstrate the high efficiency of swMD optimization strategy on communication, computation and neighbor list construction respectively.

关键词： Heuristic algorithms computer architecture Computational modeling Microprocessors Program processors Registers Surface treatment

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A Pipelining Loop Optimization Method for Dataflow architecture

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Journal of computer Science & technology 2018年第1期33卷 116-130页

作者： Xu Tan Xiao-Chun Ye Xiao-Wei Shen Yuan-Chao Xu Da Wang Lunkai Zhang Wen-Ming Li Dong-Rui Fan Zhi-Min Tang State Key Laboratory of Computer Architecture Institute of Computing Technology Chinese Academy of Sciences Beijing 100190 China School of Computer and Control Engineering University of Chinese Academy of Sciences Beijing 1000J9 China State Key Laboratory of Mathematical Engineering and Advanced Computing Wuxi 214125 China College of Information Engineering Capital Normal University Beijing 100048 China Department of Computer Science The University of Chicago Chicago IL 60637 U.S.A.

With the coming of exascale supercomputing era, power efficiency has become the most important obstacle to build an exascale system. Dataflow architecture has native advantage in achieving high power efficiency for scientific applications. However, the state-of-the-art dataflow architectures fail to exploit high parallelism for loop processing. To address this issue, we propose a pipelining loop optimization method （PLO）, which makes iterations in loops flow in the processing element （PE） array of dataflow accelerator. This method consists of two techniques, architecture-assisted hardware iteration and instruction-assisted software iteration. In hardware iteration execution model, an on-chip loop controller is designed to generate loop indexes, reducing the complexity of computing kernel and laying a good f（mndation for pipelining execution. In software iteration execution model, additional loop instructions are presented to solve the iteration dependency problem. Via these two techniques, the average number of instructions ready to execute per cycle is increased to keep floating-point unit busy. Simulation results show that our proposed method outperforms static and dynamic loop execution model in floating-point efficiency by 2.45x and 1.1x on average, respectively, while the hardware cost of these two techniques is acceptable.

关键词： dataflow model control-flow model loop optimization exascale computing scientific application

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One pathogen does not an epidemic make: A review of interacting contagions, diseases, beliefs, and stories

arXiv

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arXiv 2025年

作者： Hébert-Dufresne, Laurent Ahn, Yong-Yeol Allard, Antoine Crothers, Jessica W. Dodds, Peter Sheridan Galesic, Mirta Ghanbarnejad, Fakhteh Gravel, Dominique Hammond, Ross A. Lerman, Kristina Lovato, Juniper Openshaw, John J. Redner, S. Scarpino, Samuel V. St-Onge, Guillaume Tangherlini, Timothy R. Young, Jean-Gabriel Vermont Complex Systems Institute University of Vermont BurlingtonVT United States Translational Global Infectious Disease Research Center University of Vermont BurlingtonVT United States Department of Computer Science University of Vermont BurlingtonVT United States Center for Complex Networks and Systems Research Luddy School of Informatics Computing and Engineering Indiana University BloomingtonIN United States Département de physique de génie physique et d’optique Université Laval QuébecQC Canada Department of Pathology and Laboratory Medicine Robert Larner M.D. College of Medicine University of Vermont BurlingtonVT United States Santa Fe Institute Santa FeNM United States Complexity Science Hub Vienna Austria School of Technology and Architecture SRH University of Applied Sciences Heidelberg Leipzig Germany Département de biologie Université de Sherbrooke SherbrookeQC Canada Brown School Washington University in St. Louis St. LouisMO United States The Brookings Institution WashingtonDC United States Information Sciences Institute University of Southern California United States Division of Infectious Diseases and Geographic Medicine Stanford University StanfordCA United States Institute for Experiential AI Northeastern University BostonMA United States Laboratory for the Modeling of Biological and Socio-technical Systems Northeastern University BostonMA United States The Roux Institute Northeastern University PortlandME United States Department of Scandinavian School of Information University of California Berkeley BerkeleyCA United States Department of Mathematics & Statistics University of Vermont BurlingtonVT United States

From pathogens and computer viruses to genes and memes, contagion models have found widespread utility across the natural and social sciences. Despite their success and breadth of adoption, the approach and structure of these models remain surprisingly siloed by field. Given the siloed nature of their development and widespread use, one persistent assumption is that a given contagion can be studied in isolation, independently from what else might be spreading in the population. In reality, countless contagions of biological and social nature interact within hosts (interacting with existing beliefs, or the immune system) and across hosts (interacting in the environment, or affecting transmission mechanisms). Additionally, from a modeling perspective, we know that relaxing these assumptions has profound effects on the physics and translational implications of the models. Here, we review mechanisms for interactions in social and biological contagions, as well as the models and frameworks developed to include these interactions in the study of the contagions. We highlight existing problems related to the inference of interactions and to the scalability of mathematical models and identify promising avenues of future inquiries. In doing so, we highlight the need for interdisciplinary efforts under a unified science of contagions and for removing a common dichotomy between social and biological contagions. Copyright © 2025, The Authors. All rights reserved.

关键词： Histology

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Elastic modulus, nuclear radiation transmission properties of Fe-based/contained novel alloys for critical radiation applications

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Radiation Physics and Chemistry 2025年 237卷

作者： Ghada ALMisned Gulfem Susoy Duygu Sen Baykal Hessa Alkarrani Ömer Güler Shams A.M. Issa Hesham M.H. Zakaly H.O. Tekin Department of Physics College of Science Princess Nourah Bint Abdulrahman University P.O. Box 84428 Riyadh 11671 Saudi Arabia Istanbul University Faculty of Science Department of Physics 34134 Istanbul Turkey Istanbul Nisantasi University Faculty of Engineering and Architecture Mechatronics Engineering 34398 Istanbul Turkey Research Institute for Medical and Health Sciences University of Sharjah Sharjah 27272 Sharjah United Arab Emirates Department of Medical Diagnostic Imaging College of Health Sciences University of Sharjah 27272 Sharjah United Arab Emirates Munzur University Rare Earth Elements Application and Research Center 62000 Tunceli Turkey Physics Department Faculty of Science University of Tabuk Tabuk Saudi Arabia Physics Department Faculty of Science Al-Azhar University Assiut Egypt Institute of Physics and Technology Ural Federal University Yekaterinburg Russia Istinye University Faculty of Engineering and Natural Sciences Computer Engineering Department Istanbul 34396 Turkey

This study explores the gamma-ray and neutron shielding properties and mechanical performance of eight Fe-based alloys with varying elemental compositions and densities. Different parameters such as mass attenuation coefficients, linear attenuation coefficients, half-value layer, tenth-value layer, mean free path, fast neutron removal cross-sections, transmission factors were analysed using PHITS and Phy-X/PSD codes. Moreover, elastic modulus values were calculated for each alloy sample. Our results reveal that the S9 alloy, with high density and tungsten contribution, exhibited superior shielding and mechanical properties, achieving the lowest TF, HVL, and TVL values. In contrast, the low-density S1 alloy performed weakest, reflecting its lighter elemental composition. Intermediate alloys like MAR-302 and Cupero-Nickel showed balanced performance, suitable for moderate shielding needs. Strong correlations between elemental compositions, particularly high-Z elements like tungsten and boron, and shielding efficiency were observed. It can be concluded that optimizing elemental composition and density is critical for designing alloys with enhanced multifunctional properties.

关键词： Alloys Fe-based alloys Gamma-ray Neutrons

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Regular perturbation characterization of transient MHD dissipation penetrable flow with thermal radiative flux

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Journal of Radiation Research and Applied Sciences 2025年第3期18卷

作者： Syed M. Hussain Hina Zahir Muhamamd Taskeen Raza Bandar M. Fadhl Mohamed R. Eid Wasim Jamshed Siti Suzilliana Putri Mohamed Isa Kamel Guedri Department of Mathematics Faculty of Science Islamic University of Madinah Madinah 42351 Saudi Arabia Department of Mathematics Benazir Bhutto Shaheed University (BBSU) Peshawar 25000 Pakistan Department of Electrical Engineering Lahore College for Women University Lahore Pakistan Mechanical Engineering Department College of Engineering and Architecture Umm Al-Qura University P. O. Box 5555 Makkah 21955 Saudi Arabia Center for Scientific Research and Entrepreneurship Northern Border University Arar 73213 Saudi Arabia Department of Mathematics Capital University of Science and Technology (CUST) Islamabad 44000 Pakistan College of Engineering Al-Ayen Iraqi University An Nasiriyah 64001 Iraq Department of Computer Engineering Biruni University Topkapi Istanbul Turkey Centre for Foundation Studies in Science of Universiti Putra Malaysia Universiti Putra Malaysia UPM Serdang 43400 Selangor Malaysia Institute for Mathematical Research Universiti Putra Malaysia UPM Serdang 43400 Selangor Malaysia

This study investigates the transient magnetohydrodynamic (MHD) flow and heat and mass transfer over an inclined, radiative, and permeable surface under the influence of viscous dissipation and Ohmic heating in a porous medium. A regular perturbation technique is employed to solve the governing coupled, nonlinear partial differential equations that describe the velocity, temperature, and concentration fields. The analysis focuses on key physical parameters, including the skin friction coefficient, Nusselt number, and Sherwood number, along with the corresponding field profiles. The results highlight the significant impact of inclination angle, porosity, and thermal radiation on the transport behavior. Specifically, thermal radiation is found to reduce both the temperature distribution and the Nusselt number, indicating a damping effect on thermal transport. Conversely, the presence of a heat source elevates the temperature while enhancing heat transfer. Additionally, the Soret number contributes to an increase in both temperature and solute concentration due to thermal diffusion effects. The findings correspond well with previously published studies. In other words, when the inclined angle, porous parameter, and radiation parameter are not considered, all outcomes closely resemble those of the previously published works. This study offers valuable insights applicable to various industrial processes, including chemical manufacturing and thermal management systems.

关键词： Unsteady convection MHD Dissipation Porous media Thermal radiation Perturbation technique

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Erratum to: Several Articles in JETP Letters

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JETP Letters 2022年第8期116卷 589-591页

作者： Godunov, S. I. Karkaryan, E. K. Novikov, V. A. Rozanov, A. N. Vysotsky, M. I. Zhemchugov, E. V. Inogamov, N. A. Perov, E. A. Zhakhovsky, V. V. Shepelev, V. V. Petrov, Yu. V. Fortova, S. V. Tarasenko, S. V. Shavrov, V. G. Valeev, B. Yu. Toksumakov, A. N. Kvashnin, D. G. Chernozatonskii, L. A. Makarov, A. S. Kretova, M. A. Afonin, G. V. Qiao, J. C. Glezer, A. M. Kobelev, N. P. Khonik, V. A. Klumov, B. A. Magadeev, E. B. Vakhitov, R. M. Tamm Department of Theoretical Physics Lebedev Physical Institute Russian Academy of Sciences Moscow Russia Alikhanov Institute for Theoretical and Experimental Physics National Research Center Kurchatov Institute Moscow Russia Centre de Physique des Particules de Marseille CPPM Aix-Marseille Universite CNRS/IN2P3 Marseille France Landau Institute for Theoretical Physics Russian Academy of Sciences Chernogolovka Russia Joint Institute for High Temperatures Russian Academy of Sciences Moscow Russia All-Russia Research Institute of Automatics Moscow Russia Institute for Computer Aided Design Russian Academy of Sciences Moscow Russia Moscow Institute of Physics and Technology (National Research University) Dolgoprudnyi Russia Dоnetsk Institute for Physics and Engineering Donetsk Ukraine Kotelnikov Institute of Radio Engineering and Electronics Russian Academy of Sciences Moscow Russia Emanuel Institute of Biochemical Physics Russian Academy of Sciences Moscow Russia Scientific School on Chemistry and Technology of Polymer Materials Plekhanov Russian University of Economics Moscow Russia Voronezh State Pedagogical University Voronezh Russia School of Mechanics Civil Engineering and Architecture Northwestern Polytechnical University Xi’an People’s Republic of China National University of Science and Technology MISiS Moscow Russia Institute of Solid State Physics Russian Academy of Sciences Chernogolovka Russia Bashkir State University Ufa Russia

An Erratum to this paper has been published: https://***/10.1134/S0021364022340021

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