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DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials

Journal of Physical Chemistry A 2022年第49期126卷 9154-9164页

作者： Li, Wenfei Ou, Qi Chen, Yixiao Cao, Yu Liu, Renxi Zhang, Chunyi Zheng, Daye Cai, Chun Wu, Xifan Wang, Han Chen, Mohan Zhang, Linfeng AI for Science Institute Beijing100080 China Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States HEDPS CAPT College of Engineering School of Physics Peking University Beijing100871 China Department of Physics Temple University PhiladelphiaPA19122 United States Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Huayuan Road 6 Beijing100088 China DP Technology Beijing100080 China

Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanical (QM) models. However, for different levels of QM methods, such as density functional theory (DFT) at the meta-GGA level and/or with exact exchange, quantum Monte Carlo, etc., generating a sufficient amount of data for training an ML potential has remained computationally challenging due to their high cost. In this work, we demonstrate that this issue can be largely alleviated with Deep Kohn-Sham (DeePKS), an ML-based DFT model. DeePKS employs a computationally efficient neural network-based functional model to construct a correction term added upon a cheap DFT model. Upon training, DeePKS offers closely matched energies and forces compared with high-level QM method, but the number of training data required is orders of magnitude less than that required for training a reliable ML potential. As such, DeePKS can serve as a bridge between expensive QM models and ML potentials: one can generate a decent amount of high-accuracy QM data to train a DeePKS model and then use the DeePKS model to label a much larger amount of configurations to train an ML potential. This scheme for periodic systems is implemented in a DFT package ABACUS, which is open source and ready for use in various applications. © 2022 The Journal of Physical Chemistry A. All right reserved.

关键词： Density functional theory

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Increased light-emission efficiency in disordered (In,Ga)N through the correlated reduction of recombination rates

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Physical Review applied 2023年第6期20卷 064049-064049页

作者： Nick Pant Emmanouil Kioupakis Applied Physics Program University of Michigan Ann Arbor Michigan 48109 USA Department of Materials Science & Engineering University of Michigan Ann Arbor Michigan 48109 USA

Experiments have shown that the light-emission efficiency of indium gallium nitride [(In,Ga)N] light-emitting diodes improves with increasing indium concentration. It is widely thought that compositional fluctuations due to indium incorporation suppress diffusion of carriers to nonradiative centers, thus leading to defect-insensitive emission. However, recent experiments have challenged this hypothesis by revealing unexpectedly long diffusion lengths at room temperature. Here, we demonstrate an alternative mechanism involving the correlated reduction in radiative and nonradiative recombination rates that explains the increase in light-emission efficiency of (In,Ga)N with increasing indium concentration, without invoking the suppression of carrier diffusion. Our analysis challenges the notion that carrier localization gives rise to defect tolerance in (In,Ga)N.

关键词： Carrier generation & recombination Optoelectronics Weak localization Disordered alloys III-V semiconductors LEDs Density functional calculations Schroedinger equation

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Ti02-based Flexible Integrated Photonics for High-sensitivity Temperature Sensing

Ti02-based Flexible Integrated Photonics for High-sensitivit...

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2022 Conference on Lasers and Electro-Optics, CLEO 2022

作者： Zhao, Xuan Fan, Bo Veeraraghavan, Ashok Robinson, Jacob Applied Physics Graduate Program Smattey-Curl Institute Rice University HoustonTX77005 United States Electrical & Computer Engineering Rice University HoustonTX77005 United States

We report a flexible temperature sensor based on Ti02 photonics that shows double the sensitivity compared to silicon photonics. This high sensitivity and biocompatibility pave the way towards point-of-care temperatur... 详细信息

ISBN: (纸本)9781957171050

关键词： Biocompatibility

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Thermal simulation of microwave kiln based on multiphysics

Thermal simulation of microwave kiln based on multiphysics

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2023 International Technical Conference on Circuits/Systems, computers, and Communications, ITC-CSCC 2023

作者： Jansaengsuk, Thodsaphon Pattanapichai, Sorathon Poopanya, Piyawong Phimphakan, Nonthawat Thongsri, Jatuporn College of Advanced Manufacturing Innovation King Mongkut's Institute of Technology Ladkrabang Computer Simulation in Engineering Research Group Bangkok10520 Thailand Ubon Ratchathani Rajabhat University Program of Physics Faculty of Science Ubonratchatani34000 Thailand

ISBN: (纸本)9798350326413

A microwave kiln, made of silicon carbide and ceramic fiber, commonly employs in a household glassware production process. In this process, when the kiln was in a microwave oven, a microwave transmitted to the kiln generating a high temperature to fuse the glass inside. This article presents a thermal simulation to investigate the temperature inside the kiln based on multiphysics consisting of a high-frequency structure simulator (HFSS) and computational fluid dynamics (CFD). The multiphysics results revealed the temperature inside the kiln in a transient state, consistent with the experimental results. As expected, the temperature increased with the increasing time of the process. Significantly, the silicon carbide had higher temperatures than the ceramic fiber;therefore, silicon carbide is a crucial material for generating heat inside the kiln. In addition, the temperature-increasing rate (TIR) inside the kiln depended on the kiln's thickness (Th). As a result, the thinner Th provided better TIR. The research findings can be applied to develop a high-efficacy household glassware production process. © 2023 IEEE.

关键词： Multiphysics

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Light-induced tunable optical properties of 1T-TaS2 at different temperatures

Light-induced tunable optical properties of 1T-TaS2 at diffe...

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CLEO: QELS_Fundamental science, QELS 2022

作者： Li, Weijian Naik, Gururaj V. Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Electrical and Computer Engineering Rice University HoustonTX77005 United States

The c-axis permittivity of 1T-TaS2 - a quasi-2D charge-density-wave material - changes upon illumination due to light-induced reorganization of CDW stacking. Here we probe the mechanism of this reorganization and find... 详细信息

ISBN: (纸本)9781557528209

关键词： Charge density

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Exploring 3D Reconstruction with Drone Images: Advances and Challenges in Urban Environments 50

Exploring 3D Reconstruction with Drone Images: Advances and ...

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50th Annual Conference of the IEEE Industrial Electronics Society, IECON 2024

作者： Miranda Baldivieso, Thiago João da Silva Batista, Taise Grazielle Chagas, Fabio Suim Rodrigues Velho, Luiz Carlos Pacheco Ferreira Rosa, Paulo Fernando Defense Engineering Graduate Program Military Institute of Engineering Rio de Janeiro Brazil State Institute of the Environment Inea RJ Rio de Janeiro Brazil Department of Science and Industry systems University of South-Eastern Norway Kongsberg Norway Department of Computer Graphics Institute for Pure and Applied Mathematics Rio de Janeiro Brazil Electrical Engineering Graduate Program Military Institute of Engineering Rio de Janeiro Brazil

ISBN: (纸本)9781665464543

This working-in-progress paper aims to present a three-dimensional reconstruction using aerial images in different environments. The experiments were conducted with aircraft in both external and internal settings, starting with image acquisition, followed by the application of specific photogrammetry software-both commercial and open-source-and concluding with a qualitative evaluation of the results. © 2024 IEEE.

关键词： Aerial photography

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1T-TaS2 based dynamically tunable plasmonic metasurface

1T-TaS2 based dynamically tunable plasmonic metasurface

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CLEO: QELS_Fundamental science, QELS 2022

作者： Li, Weijian Naik, Gururaj V. Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Electrical & Computer Engineering Rice University HoustonTX77005 United States

We demonstrate a dynamically tunable plasmonic metasurface enabled by light-tunable optical constants of a quantum material - 1T-TaS2. We observe a relative reflectance change of 10% under low-intensity incoherent ill... 详细信息

ISBN: (数字)9781957171050

ISBN: (纸本)9781557528209

关键词： Reflectivity MIM devices Lighting Lasers and electrooptics Metasurfaces Plasmons Optical materials

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TiO2-based Flexible Integrated Photonics for High-sensitivity Temperature Sensing

TiO2-based Flexible Integrated Photonics for High-sensitivit...

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CLEO: science and Innovations, S and I 2022

作者： Zhao, Xuan Fan, Bo Veeraraghavan, Ashok Robinson, Jacob Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Electrical & Computer Engineering Rice University HoustonTX77005 United States

We report a flexible temperature sensor based on TiO2 photonics that shows double the sensitivity compared to silicon photonics. This high sensitivity and biocompatibility pave the way towards point-of-care temperatur... 详细信息

ISBN: (纸本)9781557528209

关键词： Titanium dioxide

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Detection and Recognition of Vehicle Components Using Image Processing and Deep Learning Techniques 4

Detection and Recognition of Vehicle Components Using Image ...

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4th Research, Invention, and Innovation Congress: Innovative Electricals and Electronics, RI2C 2023

作者： Ketcham, Mahasak Ganokratanaa, Thittaporn Pramkeaw, Patiyuth Boonthai, Phumraphi Chumuang, Narumol Department of Information Technology Management King Mongkut's University of Technology North Bangkok Bangkok Thailand Applied Computer Science Program King Mongkut’s University of Technology Thonburi Bangkok Thailand Media Technology Program King Mongkut’s University of Technology Thonburi Bangkok Thailand Department Media Technology Muban Chombueng Rajabhat University Ratchaburi Thailand

ISBN: (纸本)9798350330618

This research study presents an algorithmic approach for the detection and identification of key components on license plates, including numerical digits, province codes, vehicle colors, and vehicle makes and types. The methodology integrates image processing techniques and deep learning methodologies to achieve comprehensive image analysis. The algorithm incorporates image preprocessing techniques to optimize the input images, followed by a deep neural network trained on a large annotated dataset. The algorithm utilizes image segmentation and character recognition techniques to detect and classify numerical digits on license plates. Similarly, it employs segmentation and classification processes for identifying province codes, vehicle colors, makes, and types. Extensive training ensures the algorithm's accuracy and robustness under varying conditions. The proposed algorithm demonstrates the potential for accurate license plate component detection and identification, with applications in law enforcement and traffic monitoring systems. . ©2023 IEEE.

关键词： License plates (automobile)

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Ultrahigh zT from strong electron-phonon interactions and a low-dimensional Fermi surface

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Energy and Environmental science 2024年第5期17卷 1904-1915页

作者： Ranganayakulu, V.K. Wang, Te-Hsien Chen, Cheng-Lung Huang, Angus Ma, Ma-Hsuan Wu, Chun-Min Tsai, Wei-Han Hung, Tsu-Lien Ou, Min-Nan Jeng, Horng-Tay Lee, Chih-Hao Chen, Kuei-Hsien Li, Wen-Hsien Brod, Madison K. Snyder, G. Jeffrey Chen, Yang-Yuan Institute of Physics Academia Sinica Taipei11529 Taiwan Department of Engineering and System Science National Tsing Hua University Hsinchu30013 Taiwan Taiwan International Graduate Program Taipei11529 Taiwan Department of Physics National Chung Hsing University Taichung City40227 Taiwan Graduate School of Materials Science National Yunlin University of Science and Technology Yunlin64002 Taiwan Bachelor Program in Semiconductor Materials and Fabrication Ming Chi University of Technology New Taipei City243303 Taiwan Department of Physics National Tsing Hua University Hsinchu30013 Taiwan Center for Theory and Computation National Tsing Hua University Hsinchu30013 Taiwan Physics Division National Center for Theoretical Sciences Taipei10617 Taiwan Department of Physics National Central University Jhongli32001 Taiwan National Synchrotron Radiation Research Center Hsinchu Science Park Hsinchu30076 Taiwan Institute of Atomic and Molecular Sciences Academia Sinica Taipei10617 Taiwan Department of Materials Science and Engineering Northwestern University EvanstonIL60208 United States Graduate Institute of Applied Physics National Chengchi University Taipei11605 Taiwan

The outstanding thermoelectric performance of GeTe has attracted significant attention in the research community in recent years. However, many of the underlying physical mechanisms that contribute to GeTe's exceptionally high figure of merit (zT) remain not fully understood. In this study, an Sb-Bi codoped GeTe single crystal (Ge0.86Sb0.08Bi0.06)Te with an ultrahigh zT of 2.7 at 700 K and a record high device zT of 1.41 in the temperature range of 300-773 K was synthesized and investigated. The ultrahigh zT is attributed to the extremely low lattice thermal conductivity induced by strong electron-phonon (EP) interactions as revealed by the experimentally observed Kohn anomaly, through inelastic neutron scattering (INS) measurements. First-principles calculations further demonstrate that the remarkable EP interaction arises from the Fermi surface nesting featured in a one-dimensional (double-walled) topology. Our finding unravels the ultrahigh-zT mechanism in GeTe-based materials, serving as an inspiring guide toward high thermoelectric performance. © 2024 The Royal Society of Chemistry.

关键词： Neutron scattering

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