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AIAA Science and Technology Forum and Exposition, AIAA SciTech Forum 2025

作者： Sanjaya, Devina P. Rangarajan, Ajay Ollivier-Gooch, Carl F. Scientific Computing and Fluid Dynamics Lab Department of Mechanical Aerospace & Biomedical Engineering University of Tennessee KnoxvilleTN37996 United States Graduate School AICES RWTH Aachen University Aachen52062 Germany Advanced Numerical Simulation Laboratory Department of Mechanical Engineering University of British Columbia VancouverBCV6T1Z4 Canada

ISBN: (数字)9781624107238

ISBN: (纸本)9781624107238

The presented work focuses on the error sampling and synthesis procedure within an optimization framework for high-order, metric-based mesh adaptation in high-order, finiteelement (FEM) discretization. This mesh optimization framework is designed to handle arbitrary FEM discretization order, geometry order, and element types. In performing a metric-based adaptation, the framework uses a high-order Riemannian metric field to encode the curvature, anisotropy, and global coupling between vertices and high-order geometry nodes. An error model and a cost model are employed to iteratively construct the desired Riemannian metric field and guide a series of globally coupled vertex (r-adaptation) and high-order geometry (q-adaptation) node movements. The resulting mesh is an optimal high-order (curved) mesh that conforms to the specified metric field. The error model requires an error sampling and synthesis procedure, which involves several steps, including element splitting, random sampling of high-order geometry node movements, and estimating the metric-based error kernel on each mesh element. This paper aims to: 1) discuss the theoretical underpinnings of a robust, a posteriori, metric-based error model for qr-adaptation and 2) provide a status update on the 1D HOMES algorithm, which is a native extension of the Mesh Optimization via Error Sampling and Synthesis (MOESS) algorithm to a higher order. © 2025, American Institute of Aeronautics and Astronautics Inc, AIAA. All rights reserved.

关键词： Mesh generation

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Toward a resolution of the NN controversy 38

Toward a resolution of the NN controversy

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38th International Symposium on Lattice Field Theory, LATTICE 2021

作者： Nicholson, Amy Berkowitz, Evan Bulava, John Chang, Chia Cheng Clark, M.A. Hanlon, Andrew D. Hörz, Ben Howarth, Dean Körber, Christopher Lee, Wayne Tai Meyer, Aaron S. Monge-Camacho, Henry Morningstar, Colin Rinaldi, Enrico Vranas, Pavlos Walker-Loud, André Department of Physics and Astronomy University of North Carolina Chapel Hill NC27516-3255 United States Intel Corporation Santa ClaraCA95054 United States Physics Division Lawrence Livermore National Laboratory LivermoreCA94550 United States Physics Department University of Michigan Ann ArborMI48109 United States Theoretical Quantum Physics Laboratory RIKEN 2-1 Hirosawa Saitama Wako351-0198 Japan Physics Department Brookhaven National Laboratory UptonNY11973 United States Institut für Theoretische Physik II Ruhr-Universität Bochum BochumD-44780 Germany Department of Physics University of California BerkeleyCA94720 United States Nuclear Science Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States CP3-Origins Dept. of Mathematics and Computer Science University of Southern Denmark Campusvej 55 Odense M5230 Denmark NVIDIA Corporation Santa ClaraCA95050 United States Department of Statistics Columbia University New YorkNY10027 United States Department of Physics Carnegie Mellon University PittsburghPA15213 United States Institut für Kernphysik Institute for Advanced Simulation Forschungszentrum Jülich Jülich54245 Germany Escuela de Física Universidad de Costa Rica San Pedro San José11501 Costa Rica iTHEMS RIKEN 2-1 Hirosawa Saitama Wako351-0198 Japan Center for Quantum Computing RIKEN 2-1 Hirosawa Saitama Wako351-0198 Japan

Lattice QCD calculations of two-nucleon interactions have been underway for about a decade, but still haven't reached the pion mass regime necessary for matching onto effective field theories and extrapolating to the physical point. Furthermore, results from different methods, including the use of the Lüscher formalism with different types of operators, as well as the HALQCD potential method, do not agree even qualitatively at very heavy pion mass. We investigate the role that different operators employed in the literature may play on the extraction of spectra for use within the Lüscher method. We first explore expectations from Effective Field Theory solved within a finite volume, for which the exact spectrum may be computed given different physical scenarios. We then present preliminary lattice QCD results for two-nucleon spectra calculated using different operators on a common lattice ensemble. © Copyright owned by the author(s) under the terms of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License (CC BY-NC-ND 4.0)

关键词： Quantum theory

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Role of Left-Hand Cut Contributions on Pole Extractions from Lattice Data: Case Study for Tcc(3875)+

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Physical Review Letters 2023年第13期131卷 131903-131903页

作者： Meng-Lin Du Arseniy Filin Vadim Baru Xiang-Kun Dong Evgeny Epelbaum Feng-Kun Guo Christoph Hanhart Alexey Nefediev Juan Nieves Qian Wang School of Physics University of Electronic Science and Technology of China Chengdu 611731 China Institut für Theoretische Physik II Ruhr-Universität Bochum D-44780 Bochum Germany CAS Key Laboratory of Theoretical Physics Institute of Theoretical Physics Chinese Academy of Sciences Beijing 100190 China School of Physical Sciences University of Chinese Academy of Sciences Beijing 100049 China Peng Huanwu Collaborative Center for Research and Education Beihang University Beijing 100191 China Institute for Advanced Simulation Institut für Kernphysik and Jülich Center for Hadron Physics Forschungszentrum Jülich D-52425 Jülich Germany Jozef Stefan Institute Jamova 39 1000 Ljubljana Slovenia CeFEMA Center of Physics and Engineering of Advanced Materials Instituto Superior Técnico Avenida Rovisco Pais 1 1049-001 Lisboa Portugal Instituto de Física Corpuscular (centro mixto CSIC-UV) Institutos de Investigación de Paterna Apartado 22085 46071 Valencia Spain Guangdong Provincial Key Laboratory of Nuclear Science Institute of Quantum Matter South China Normal University Guangzhou 510006 China Institute of High Energy Physics Chinese Academy of Sciences Beijing 100049 China Guangdong-Hong Kong Joint Laboratory of Quantum Matter Southern Nuclear Science Computing Center South China Normal University Guangzhou 510006 China

We discuss recent lattice data for the Tcc(3875)+ state to stress, for the first time, a potentially strong impact of left-hand cuts from the one-pion exchange on the pole extraction for near-threshold exotic states. In particular, if the left-hand cut is located close to the two-particle threshold, which happens naturally in the DD* system for the pion mass exceeding its physical value, the effective-range expansion is valid only in a very limited energy range up to the cut and as such is of little use to reliably extract the poles. Then, an accurate extraction of the pole locations requires the one-pion exchange to be implemented explicitly into the scattering amplitudes. Our findings are general and potentially relevant for a wide class of hadronic near-threshold states.

关键词： Hadron-hadron interactions Heavy quark effective theory Lattice QCD Phenomenology Exotic mesons

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Constraints on the two-dimensional pseudospin-12 Mott insulator description of Sr2IrO4

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Physical Review B 2022年第24期105卷 245130-245130页

作者： B. Zwartsenberg R. P. Day E. Razzoli M. Michiardi M. X. Na G. Zhang J. D. Denlinger I. Vobornik C. Bigi B. J. Kim I. S. Elfimov E. Pavarini A. Damascelli Quantum Matter Institute University of British Columbia Vancouver Canada BC V6T 1Z4 Department of Physics and Astronomy University of British Columbia Vancouver Canada BC V6T 1Z1 Max Planck Institute for Chemical Physics of Solids Nöthnitzer Straße 40 01187 Dresden Germany Key Laboratory of Materials Physics Institute of Solid State Physics HFIPS Chinese Academy of Sciences Hefei 230031 People's Republic of China Advanced Light Source Lawrence Berkeley National Laboratory Berkeley California 94720 USA Istituto Officina dei Materiali (IOM)-CNR Laboratorio TASC in Area Science Park S.S.14 Km 163.5 I-34149 Trieste Italy Dipartimento di Fisica Universit di Milano Via Celoria 16 I-20133 Milano Italy Department of Physics Pohang University of Science and Technology Pohang 790-784 South Korea Center for Artificial Low Dimensional Electronic Systems Institute for Basic Science (IBS) 77 Cheongam-Ro Pohang 790-784 Republic of Korea Max Planck Institute for Solid State Research Heisenbergstraße 1 D-70569 Stuttgart Germany Institute for Advanced Simulation Forschungszentrum Jülich D-52425 Jülich Germany JARA High-Performance Computing Forschungszentrum Jülich D-52425 Jülich Germany

Sr2IrO4 has often been described via a simple, one-band pseudospin-12 model subject to electron-electron interactions on a square lattice, fostering analogies with cuprate superconductors believed to be well described by a similar model. In this work we argue—based on a detailed study of the low-energy electronic structure by circularly polarized spin and angle-resolved photoemission spectroscopy combined with dynamical mean-field theory calculations—that a pseudospin-12 model fails to capture the full complexity of the system. We show instead that a realistic multiband Hubbard Hamiltonian, accounting for the full correlated t2g manifold, provides a detailed description of the interplay between spin-orbital entanglement and electron-electron interactions and yields quantitative agreement with experiments. Our analysis establishes that the j3/2 states make up a substantial percentage of the low-energy spectral weight, i.e., approximately 74% as determined from the integration of the j-resolved spectral function in the 0 to −1.64eV energy range. The results in our work are of relevance not only to Ir-based materials but also more generally to multiorbital materials with closely spaced energy scales.

关键词： Spin-orbit coupling High-temperature superconductors Mott insulators Angle-resolved photoemission spectroscopy Dynamical mean field theory Hubbard model Spin-resolved photoemission spectroscopy

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Role of left-hand cut contributions on pole extractions from lattice data: Case study for Tcc(3875)+

arXiv

引用

arXiv 2023年

作者： Du, Meng-Lin Filin, Arseniy Baru, Vadim Dong, Xiang-Kun Epelbaum, Evgeny Guo, Feng-Kun Hanhart, Christoph Nefediev, Alexey Nieves, Juan Wang, Qian School of Physics University of Electronic Science and Technology of China Chengdu611731 China Institut für Theoretische Physik II Ruhr-Universität Bochum BochumD-44780 Germany CAS Key Laboratory of Theoretical Physics Institute of Theoretical Physics Chinese Academy of Sciences Beijing100190 China School of Physical Sciences University of Chinese Academy of Sciences Beijing100049 China Peng Huanwu Collaborative Center for Research and Education Beihang University Beijing100191 China Institute for Advanced Simulation Institut für Kernphysik Jülich Center for Hadron Physics Forschungszentrum Jülich JülichD-52425 Germany Jozef Stefan Institute Jamova 39 Ljubljana1000 Slovenia CeFEMA Center of Physics and Engineering of Advanced Materials Instituto Superior Técnico Avenida Rovisco Pais 1 Lisboa1049-001 Portugal Institutos de Investigación de Paterna Apartado 22085 Valencia46071 Spain Guangdong Provincial Key Laboratory of Nuclear Science Institute of Quantum Matter South China Normal University Guangzhou510006 China Institute of High Energy Physics Chinese Academy of Sciences Beijing100049 China Guangdong-Hong Kong Joint Laboratory of Quantum Matter Southern Nuclear Science Computing Center South China Normal University Guangzhou510006 China

We discuss recent lattice data for the Tcc(3875)+ state to stress, for the first time, a potentially strong impact of left-hand cuts from the one-pion exchange on the pole extraction for near-threshold exotic states. In particular, if the left-hand cut is located close to the two-particle threshold, which happens naturally in the DD∗ system for the pion mass exceeding its physical value, the effective-range expansion is valid only in a very limited energy range up to the cut and as such is of little use to reliably extract the poles. Then, an accurate extraction of the pole locations requires the one-pion exchange to be implemented explicitly into the scattering amplitudes. Our findings are general and potentially relevant for a wide class of hadronic near-threshold states. © 2023, CC BY.

关键词： Poles

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Input optics systems of the KAGRA detector during O3GK (vol 2023, 023F01, 2023)

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PROGRESS OF THEORETICAL AND EXPERIMENTAL PHYSICS 2023年第5期2023卷

作者： Akutsu, T. Ando, M. Arai, K. Arai, Y. Araki, S. Araya, A. Aritomi, N. Asada, H. Aso, Y. Bae, S. Bae, Y. Baiotti, L. Bajpai, R. Barton, M. A. Cannon, K. Cao, Z. Capocasa, E. Chan, M. Chen, C. Chen, K. Chen, Y. Chiang, C-I Chu, H. Chu, Y-K Eguchi, S. Enomoto, Y. Flaminio, R. Fujii, Y. Fujikawa, Y. Fukunaga, M. Fukushima, M. Furuhata, T. Gao, D. Ge, G-G Ha, S. Hagiwara, A. Haino, S. Han, W-B Hasegawa, K. Hattori, K. Hayakawa, H. Hayama, K. Himemoto, Y. Hiranuma, Y. Hirata, N. Hirose, E. Hong, Z. Hsieh, B-H Huang, G-Z Huang, H-Y Huang, P. Huang, Y-C Huang, Y-J Hui, D. C. Y. Ide, S. Ikenoue, B. Imam, S. Inayoshi, K. Inoue, Y. Ioka, K. Ito, K. Itoh, Y. Izumi, K. Jeon, C. Jin, H-B Jung, K. Jung, P. Kaihotsu, K. Kajita, T. Kakizaki, M. Kamiizumi, M. Kanbara, S. Kanda, N. Kang, G. Kataoka, Y. Kawaguchi, K. Kawai, N. Kawasaki, T. Kim, C. Kim, J. Kim, J. C. Kim, Ws Kim, Y-M Kimura, N. Kita, N. Kitazawa, H. Kojima, Y. Kokeyama, K. Komori, K. Kong, A. K. H. Kotake, K. Kozakai, C. Kozu, R. Kumar, R. Kume, J. Kuo, C. Kuo, H-S Kuromiya, Y. Kuroyanagi, S. Kusayanagi, K. Kwak, K. Lee, H. K. Lee, H. W. Lee, R. Leonardi, M. Li, K. L. Lin, L. C-C Lin, C-Y Lin, F-K Lin, F-L Lin, H. L. Liu, G. C. Luo, L-W Majorana, E. Marchio, M. Michimura, Y. Mio, N. Miyakawa, O. Miyamoto, A. Miyazaki, Y. Miyo, K. Miyoki, S. Mori, Y. Morisaki, S. Moriwaki, Y. Nagano, K. Nagano, S. Nakamura, K. Nakano, H. Nakano, M. Nakashima, R. Nakayama, Y. Narikawa, T. Naticchioni, L. Negishi, R. Quynh, L. Nguyen Ni, W-T Nishizawa, A. Nozaki, S. Obuchi, Y. Ogaki, W. Oh, J. J. Oh, S. H. Ohashi, M. Ohishi, N. Ohkawa, M. Ohta, H. Okutani, Y. Okutomi, K. Oohara, K. Ooi, C. Oshino, S. Otabe, S. Pan, K-C Pang, H. Parisi, A. Park, J. Arellano, F. E. Pena Pinto, I. Sago, N. Saito, S. Saito, Y. Sakai, K. Sakai, Y. Sakuno, Y. Sato, S. Sato, T. Sawada, T. Sekiguchi, T. Sekiguchi, Y. Shao, L. Shibagaki, S. Shimizu, R. Shimoda, T. Shimode, K. Shinkai, H. Shishido, T. Shoda, A. Somiya, K. Son, E. J. Sotani, H. Sugimoto, R. Suresh, J. Suzuki, T. Suzuki, T. Tagoshi, H. Takahashi, H Gravitational Wave Science Project National Astronomical Observatory of Japan 2-21-1 Osawa Mitaka City Tokyo 181-8588 Japan Advanced Technology Center National Astronomical Observatory of Japan 2-21-1 Osawa Mitaka City Tokyo 181-8588 Japan Department of Physics The University of Tokyo 7-3-1 Hongo Bunkyo-ku Tokyo 113-0033 Japan Research Center for the Early Universe The University of Tokyo 7-3-1 Hongo Bunkyo-ku Tokyo 113-0033 Japan Institute for Cosmic Ray Research KAGRA Observatory The University of Tokyo 5-1-5 Kashiwa-no-Ha Kashiwa City Chiba 277-8582 Japan Accelerator Laboratory High Energy Accelerator Research Organization (KEK) 1-1 Oho Tsukuba City Ibaraki 305-0801 Japan Earthquake Research Institute The University of Tokyo 1-1-1 Yayoi Bunkyo-ku Tokyo 113-0032 Japan Department of Mathematics and Physics Graduate School of Science and Technology Hirosaki University 3 Bunkyo-cho Hirosaki Aomori 036-8561 Japan Kamioka Branch National Astronomical Observatory of Japan 238 Higashi-Mozumi Kamioka-cho Hida City Gifu 506-1205 Japan The Graduate University for Advanced Studies (SOKENDAI) 2-21-1 Osawa Mitaka City Tokyo 181-8588 Japan Korea Institute of Science and Technology Information 245 Daehak-ro Yuseong-gu Daejeon 34141 Republic of Korea National Institute for Mathematical Sciences 70 Yuseong-daero 1689 Beon-gil Yuseong-gu Daejeon 34047 Republic of Korea International College Osaka University 1-1 Machikaneyama-cho Toyonaka City Osaka 560-0043 Japan School of High Energy Accelerator Science The Graduate University for Advanced Studies (SOKENDAI) 1-1 Oho Tsukuba City Ibaraki 305-0801 Japan Department of Astronomy Beijing Normal University Xinjiekouwai Street 19 Haidian District Beijing 100875 China Department of Applied Physics Fukuoka University 8-19-1 Nanakuma Jonan Fukuoka City Fukuoka 814-0180 Japan Department of Physics Tamkang University No. 151 Yingzhuan Road Danshui Dist. New Taipei City 25137 Taiwan Department of Physics

KAGRA, the underground and cryogenic gravitational-wave detector, was operated for its solo observation from February 25 to March 10, 2020, and its first joint observation with the GEO 600 detector from April 7 to April 21, 2020 (O3GK). This study presents an overview of the input optics systems of the KAGRA detector, which consist of various optical systems, such as a laser source, its intensity and frequency stabilization systems, modulators, a Faraday isolator, mode-matching telescopes, and a high-power beam dump. These optics were successfully delivered to the KAGRA interferometer and operated stably during the observations. The laser frequency noise was observed to limit the detector sensitivity above a few kilohertz, whereas the laser intensity did not significantly limit the detector sensitivity.

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Constraints on the two-dimensional pseudo-spin 1/2 Mott insulator description of Sr2IrO4

arXiv

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arXiv 2022年

作者： Zwartsenberg, Berend Day, Ryan P. Razzoli, Elia Michiardi, Matteo Na, Meng Xing Zhang, Guoren Denlinger, Jonathan D. Vobornik, Ivana Bigi, Chiara Kim, Bum Joon Elfimov, Ilya S. Pavarini, Eva Damascelli, Andrea Quantum Matter Institute University of British Columbia VancouverBCV6T 1Z4 Canada Department of Physics and Astronomy University of British Columbia VancouverBCV6T 1Z1 Canada Max Planck Institute for Chemical Physics of Solids Nöthnitzer Straße 40 Dresden01187 Germany Key Laboratory of Materials Physics Institute of Solid State Physics Hfips Chinese Academy of Sciences Hefei230031 China Advanced Light Source Lawrence Berkeley National Laboratory BerkeleyCA94720 United States -CNR Laboratorio Tasc Area Science Park S.S.14 Km 163.5 TriesteI-34149 Italy Dipartimento di Fisica Universitá di Milano Via Celoria 16 MilanoI-20133 Italy Department of Physics Pohang University of Science and Technology Pohang790-784 Korea Republic of 77 Cheongam-Ro Pohang790-784 Korea Republic of Max Planck Institute for Solid State Research Heisenbergstraße 1 StuttgartD-70569 Germany Institute for Advanced Simulation Forschungszentrum Jülich JülichD-52425 Germany Jara High-Performance Computing Forschungszentrum Jülich Jülich Germany

Sr2IrO4has often been described via a simple, one-band pseudo-spin 1/2 model, subject to electron-electron interactions, on a square lattice, fostering analogies with cuprate superconductors, believed to be well described by a similar model. In this work we argue - based on a detailed study of the low-energy electronic structure by circularly polarized spin and angle-resolved photoemission spectroscopy combined with dynamical mean-field theory calculations - that a pseudo-spin 1/2 model fails to capture the full complexity of the system. We show instead that a realistic multi-band Hubbard Hamiltonian, accounting for the full correlated t2gmanifold, provides a detailed description of the interplay between spin-orbital entanglement and electron-electron interactions, and yields quantitative agreement with experiments. Our analysis establishes that the j3/2states make up a substantial percentage of the low energy spectral weight, i.e. approximately 74% as determined from the integration of the j-resolved spectral function in the 0 to -1.64 eV energy range. The results in our work are not only of relevance to iridium based materials, but more generally to the study of multi-orbital materials with closely spaced energy scales. © 2022, CC BY-NC-ND.

关键词： Electron-electron interactions

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An overview of the spin dynamics of antiferromagnetic Mn5Si3

arXiv

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arXiv 2023年

作者： Biniskos, N. dos Santos, F.J. dos Santos Dias, M. Raymond, S. Schmalzl, K. Steffens, P. Persson, J. Marzari, N. Blügel, S. Lounis, S. Brückel, T. Forschungszentrum Jülich GmbH Jülich Centre for Neutron Science at MLZ Lichtenbergstr. 1 GarchingD-85748 Germany Charles University Faculty of Mathematics and Physics Department of Condensed Matter Physics Ke Karlovu 5 Praha121 16 Czech Republic Laboratory for Materials Simulations Paul Scherrer Institut Villigen PSI5232 Switzerland École Polytechnique Fédérale de Lausanne Lausanne1015 Switzerland Peter Grünberg Institut Institute for Advanced Simulation Forschungszentrum Jülich & JARA JülichD-52425 Germany Faculty of Physics University of Duisburg-Essen CENIDE DuisburgD-47053 Germany Scientific Computing Department STFC Daresbury Laboratory WarringtonWA4 4AD United Kingdom Université Grenoble Alpes CEA IRIG MEM MDN GrenobleF-38000 France Forschungszentrum Jülich GmbH Jülich Centre for Neutron Science at ILL 71 Avenue des Martyrs GrenobleF-38000 France Institut Laue-Langevin 71 avenue des Martyrs Grenoble38000 France JARA-FIT JülichD-52425 Germany

The metallic compound Mn5Si3 hosts a series of antiferromagnetic phases which can be controlled by external stimuli such as temperature and magnetic field. In this work, we investigate the spin-excitation spectrum of bulk Mn5Si3 by combining inelastic neutron scattering measurements and density functional theory calculations. We study the evolution of the dynamical response under external parameters and demonstrate that the spin dynamics of each phase is robust against any combination of temperature and magnetic field. In particular, the high-energy spin dynamics is very characteristic of the different phases consisting of either spin waves or broad fluctuations patterns. Copyright © 2023, The Authors. All rights reserved.

关键词： Density functional theory

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Topological magnons driven by the Dzyaloshinskii-Moriya interaction in the centrosymmetric ferromagnet Mn5Ge3

arXiv

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arXiv 2022年

作者： dos Santos Dias, M. Biniskos, N. dos Santos, F.J. Schmalzl, K. Persson, J. Bourdarot, F. Marzari, N. Blügel, S. Brückel, T. Lounis, S. Peter Grünberg Institut Institute for Advanced Simulation Forschungszentrum Jülich & JARA JülichD-52425 Germany Faculty of Physics University of Duisburg-Essen and CENIDE DuisburgD-47053 Germany Scientific Computing Department STFC Daresbury Laboratory WarringtonWA4 4AD United Kingdom Forschungszentrum Jülich GmbH Jülich Centre for Neutron Science at MLZ Lichtenbergstr. 1 GarchingD-85748 Germany Laboratory for Materials Simulations Paul Scherrer Institut Villigen PSI5232 Switzerland École Polytechnique Fédérale de Lausanne Lausanne1015 Switzerland Forschungszentrum Jülich GmbH Jülich Centre for Neutron Science at ILL 71 Avenue des Martyrs GrenobleF-38000 France JARA-FIT JülichD-52425 Germany Université Grenoble Alpes CEA IRIG MEM MDN GrenobleF-38000 France

The phase of the quantum-mechanical wave function can encode a topological structure with wide-ranging physical consequences, such as anomalous transport effects and the existence of edge states robust against perturbations. While this has been exhaustively demonstrated for electrons, properties associated with the elementary quasiparticles in magnetic materials are still underexplored. Here, we show theoretically and via inelastic neutron scattering experiments that the bulk ferromagnet Mn5Ge3 hosts gapped topological Dirac magnons. Although inversion symmetry prohibits a net Dzyaloshinskii-Moriya interaction in the unit cell, it is locally allowed and is responsible for the gap opening in the magnon spectrum. This gap is predicted and experimentally verified to close by rotating the magnetization away from the c-axis with an applied magnetic field. Hence, Mn5Ge3 realizes a gapped Dirac magnon material in three dimensions. Its tunability by chemical doping or by thin film nanostructuring defines an exciting new platform to explore and design topological magnons. More generally, our experimental route to verify and control the topological character of the magnons is applicable to bulk centrosymmetric hexagonal materials, which calls for systematic investigation. © 2022, CC BY.

关键词： Germanium alloys

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DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials

arXiv

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arXiv 2025年

作者： Zeng, Jinzhe Zhang, Duo Peng, Anyang Zhang, Xiangyu He, Sensen Wang, Yan Liu, Xinzijian Bi, Hangrui Li, Yifan Cai, Chun Zhang, Chengqian Du, Yiming Zhu, Jia-Xin Mo, Pinghui Huang, Zhengtao Zeng, Qiyu Shi, Shaochen Qin, Xuejian Yu, Zhaoxi Luo, Chenxing Ding, Ye Liu, Yun-Pei Shi, Ruosong Wang, Zhenyu Bore, Sigbjørn Løland Chang, Junhan Deng, Zhe Ding, Zhaohan Han, Siyuan Jiang, Wanrun Ke, Guolin Liu, Zhaoqing Lu, Denghui Muraoka, Koki Oliaei, Hananeh Singh, Anurag Kumar Que, Haohui Xu, Weihong Xu, Zhangmancang Zhuang, Yong-Bin Dai, Jiayu Giese, Timothy J. Jia, Weile Xu, Ben York, Darrin M. Zhang, Linfeng Wang, Han School of Artificial Intelligence and Data Science Unversity of Science and Technology of China Hefei China AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing100871 China University of Chinese Academy of Sciences Beijing China Baidu Inc. Beijing China Department of Computer Science University of Toronto TorontoON Canada Department of Chemistry Princeton University PrincetonNJ08540 United States University of Chinese Academy of Sciences Beijing100871 China State Key Laboratory of Physical Chemistry of Solid Surfaces iChEM College of Chemistry and Chemical Engineering Xiamen University Xiamen361005 China College of Integrated Circuits Hunan University Changsha410082 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center for Smart Materials and Device Integration School of Material Science and Engineering Wuhan University of Technology Wuhan430070 China College of Science National University of Defense Technology Changsha410073 China Hunan Key Laboratory of Extreme Matter and Applications National University of Defense Technology Changsha410073 China ByteDance Research Beijing100098 China Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Ningbo315201 China College of Materials Science and Opto-Electronic Technology University of Chinese Academy of Sciences Beijing100049 China Key Laboratory of Theoretical and Computational Photochemistry of Ministry of Education College of Chemistry Beijing Normal University Beijing100875 China Department of Geosciences Princeton University PrincetonNJ08544 United States Department of Applied Physics and Applied Mathematics Columbia University New YorkNY10027 United States IKKEM Fujian Xiamen361005 China Graduate

In recent years, machine learning potentials (MLPs) have become indispensable tools in physics, chemistry, and materials science, driving the development of software packages for molecular dynamics (MD) simulations and related applications. These packages, typically built on specific machine learning frameworks such as TensorFlow, PyTorch, or JAX, face integration challenges when advanced applications demand communication across different frameworks. The previous TensorFlow-based implementation of DeePMD-kit exemplified these limitations. In this work, we introduce DeePMD-kit version 3, a significant update featuring a multi-backend framework that supports TensorFlow, PyTorch, JAX, and PaddlePaddle backends, and demonstrate the versatility of this architecture through the integration of other MLPs packages and of Differentiable Molecular Force Field. This architecture allows seamless backend switching with minimal modifications, enabling users and developers to integrate DeePMD-kit with other packages using different machine learning frameworks. This innovation facilitates the development of more complex and interoperable workflows, paving the way for broader applications of MLPs in scientific research. Copyright © 2025, The Authors. All rights reserved.

关键词： Molecular dynamics

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