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DeePMD-kit v2: A software package for Deep Potential models

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arXiv 2023年

作者： Zeng, Jinzhe Zhang, Duo Lu, Denghui Mo, Pinghui Li, Zeyu Chen, Yixiao Rynik, Marián Huang, Li'ang Li, Ziyao Shi, Shaochen Wang, Yingze Ye, Haotian Tuo, Ping Yang, Jiabin Ding, Ye Li, Yifan Tisi, Davide Zeng, Qiyu Bao, Han Xia, Yu Huang, Jiameng Muraoka, Koki Wang, Yibo Chang, Junhan Yuan, Fengbo Bore, Sigbjørn Løland Cai, Chun Lin, Yinnian Wang, Bo Xu, Jiayan Zhu, Jia-Xin Luo, Chenxing Zhang, Yuzhi Goodall, Rhys E.A. Liang, Wenshuo Singh, Anurag Kumar Yao, Sikai Zhang, Jingchao Wentzcovitch, Renata Han, Jiequn Liu, Jie Jia, Weile York, Darrin M. Weinan, E. Car, Roberto Zhang, Linfeng Wang, Han Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine Department of Chemistry and Chemical Biology Rutgers University PiscatawayNJ08854 United States AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China HEDPS CAPT College of Engineering Peking University Beijing100871 China College of Electrical and Information Engineering Hunan University Changsha China Yuanpei College Peking University Beijing100871 China Program in Applied and Computational Mathematics Princeton University PrincetonNJ08540 United States Department of Experimental Physics Comenius University Mlynská Dolina F2 Bratislava842 48 Slovakia Center for Quantum Information Institute for Interdisciplinary Information Sciences Tsinghua University Beijing100084 China Center for Data Science Peking University Beijing100871 China ByteDance Research Zhonghang Plaza No. 43 North 3rd Ring West Road Haidian District Beijing China College of Chemistry and Molecular Engineering Peking University Beijing100871 China Baidu Inc. Beijing China Key Laboratory of Structural Biology of Zhejiang Province School of Life Sciences Westlake University Zhejiang Hangzhou China Westlake AI Therapeutics Lab Westlake Laboratory of Life Sciences and Biomedicine Zhejiang Hangzhou China Department of Chemistry Princeton University PrincetonNJ08544 United States SISSA Scuola Internazionale Superiore di Studi Avanzati Trieste34136 Italy Laboratory of Computational Science and Modeling Institute of Materials École Polytechnique Fédérale de Lausanne Lausanne1015 Switzerland Department of Physics National University of Defense Technology Hunan Changsha410073 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing China University of Chinese Academy of Sciences Beijing China School of Electronics Engineerin

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, Deep Potential - Range Correction (DPRc), Deep Potential Long Range (DPLR), GPU support for customized operators, model compression, non-von Neumann molecular dynamics (NVNMD), and improved usability, including documentation, compiled binary packages, graphical user interfaces (GUI), and application programming interfaces (API). This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, the article benchmarks the accuracy and efficiency of different models and discusses ongoing developments. © 2023, CC BY-NC-ND.

关键词： Molecular dynamics

Laser-Seeding Attack in quantum Key Distribution

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Physical Review Applied 2019年第6期12卷 064043-064043页

作者： Anqi Huang Álvaro Navarrete Shi-Hai Sun Poompong Chaiwongkhot Marcos Curty Vadim Makarov Institute for Quantum Information & State Key Laboratory of High Performance Computing College of Computer National University of Defense Technology Changsha 410073 People’s Republic of China Institute for Quantum Computing University of Waterloo Waterloo Ontario Canada N2L 3G1 EI Telecomunicación Department of Signal Theory and Communications University of Vigo Vigo E-36310 Spain School of Physics and Astronomy Sun Yat-Sen University Zhuhai 519082 People’s Republic of China Department of Physics and Astronomy University of Waterloo Waterloo Ontario Canada N2L 3G1 Russian Quantum Center Skolkovo Moscow 121205 Russia Shanghai Branch National Laboratory for Physical Sciences at Microscale and CAS Center for Excellence in Quantum Information University of Science and Technology of China Shanghai 201315 People’s Republic of China NTI Center for Quantum Communications National University of Science and Technology MISiS Moscow 119049 Russia

quantum key distribution (QKD) based on the laws of quantum physics allows the secure distribution of secret keys over an insecure channel. Unfortunately, imperfect implementations of QKD compromise its information-theoretical security. Measurement-device-independent quantum key distribution (MDI QKD) is a promising approach to remove all side channels from the measurement unit, which is regarded as the “Achilles’ heel” of QKD. An essential assumption in MDI QKD is, however, that the sources are trusted. Here we experimentally demonstrate that a practical source based on a semiconductor laser diode is vulnerable to a laser-seeding attack, in which light injected from the communication line into the laser results in an increase of the intensities of the prepared states. The unnoticed increase of intensity may compromise the security of QKD, as we show theoretically for the prepare-and-measure decoy-state BB84 and MDI QKD protocols. Our theoretical security analysis is general and can be applied to any vulnerability that increases the intensity of the emitted pulses. Moreover, a laser-seeding attack might be launched as well against decoy-state-based quantum cryptographic protocols beyond QKD.

关键词： Optical quantum information processing Optoelectronics Photonics quantum algorithms quantum communication quantum cryptography Semiconductor quantum optics Photodiodes

Scalable repeater architectures for multi-party states

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arXiv 2019年

作者： Kuzmin, V.V. Vasilyev, D.V. Sangouard, N. Dür, W. Muschik, C.A. Center for Quantum Physics Faculty of Mathematics Computer Science and Physics University of Innsbruck InnsbruckA-6020 Austria Institute for Quantum Optics and Quantum Information Austrian Academy of Sciences InnsbruckA-6020 Austria Department of Physics University of Basel Basel4056 Switzerland Institute for Theoretical Physics University of Innsbruck InnsbruckA-6020 Austria Institute for Quantum Computing Department of Physics and Astronomy University of Waterloo WaterlooN2L 3G1 Canada

The vision to develop quantum networks entails multi-user applications, which require the generation of long-distance multi-party entangled states. The current rapid experimental progress in building prototype-networks calls for new design concepts to guide future developments. Here we describe an experimentally feasible scheme implementing a two-dimensional repeater network for robust distribution of three-party entangled states of GHZ type in the presence of excitation losses and detector dark counts — the main sources of errors in real-world hardware. Our approach is based on atomic or solid state ensembles and employs built-in error filtering mechanisms peculiar to intrinsically two-dimensional networks. This allows us to overcome the performance limitation of conventional one-dimensional ensemble-based networks distributing multi-party entangled states and provides an efficient design for future experiments with a clear perspective in terms of scalability. Copyright © 2019, The Authors. All rights reserved.

关键词： quantum entanglement

Publisher Correction: The complexity of NISQ

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Nature communications 2024年第1期15卷 1308页

作者： Sitan Chen Jordan Cotler Hsin-Yuan Huang Jerry Li Department of Electrical Engineering and Computer Science University of California Berkeley Berkeley CA USA. sitan@seas.harvard.edu. John A. Paulson School of Engineering and Applied Sciences Harvard University Cambridge USA. sitan@seas.harvard.edu. Society of Fellows Harvard University Cambridge MA USA. jcotler@fas.harvard.edu. Institute for Quantum Information and Matter CAltech Pasadena CA USA. hsinyuan@caltech.edu. Department of Computing and Mathematical Sciences CAltech Pasadena CA USA. hsinyuan@caltech.edu. Microsoft Research AI Redmond WA USA. jerrl@***.

Towards the manipulation of topological states of matter： a perspective from electron transport

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science Bulletin 2018年第9期63卷 580-594页

作者： Cheng Zhang Hai-Zhou Lu Shun-Qing Shen Yong P. Chen Faxian Xi State Key Laboratory of Surface Physics and Department of Physics Fudan University Shanghai 200433 China Collaborative Innovation Center of Advanced Microstructures Nanjing 210093 China Institute for Quantum Science and Engineering and Department of Physics South University of Science and Technology of China Shenzhen 518055 China Shenzhen Key Laboratory of Quantum Science and Engineering Shenzhen 518055 China Department of Physics The University of Hong Kong. Hong Kong China Department of Physics and Astronomy Purdue University West Lafayette 47907 USA Birck Nanotechnology Center Purdue University West Lafayette 47907 USA School of Electrical and Computer Engineering Purdue University West Lafayette 47907 USA Institute for Nanoelectronic Devices and Quantum Computing Fudan University Shanghai 200433 China

The introduction of topological invariants, ranging from insulators to metals, has provided new insights into the traditional classification of electronic states in condensed matter physics. A sudden change in the topological invariant at the boundaw of a topological nontrivial system leads to the formation of exotic surface states that are dramatically different from its bulk. In recent years, significant advancements in the exploration of the physical properties of these topological systems and regarding device research related to spintronics and quantum computation have been made. Here, we review the progress of the characterization and manipulation of topological phases from the electron transport perspective and also the intriguing chiral/Majorana states that stem from them. We then discuss the future directions of research into these topological states and their potential applications.

关键词： Topological insulator Dirac semimetal Weyl semimetal quantum transport

Universal Prethermal Dynamics in Gross-Neveu-Yukawa Criticality

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Physical Review Letters 2019年第17期123卷 170606-170606页

作者： Shao-Kai Jian Shuai Yin Brian Swingle Institute for Advanced Study Tsinghua University Beijing 100084 China Condensed Matter Theory Center Department of Physics University of Maryland College Park Maryland 20742 USA School of physics Sun Yat-Sen University Guangzhou 510275 China Condensed Matter Theory Center Maryland Center for Fundamental Physics Joint Center for Quantum Information and Computer Science and Department of Physics University of Maryland College Park Maryland 20742 USA

We study the prethermal dynamics of the Gross-Neveu-Yukawa quantum field theory, suddenly quenched in the vicinity of a critical point. We find that the universal prethermal dynamics is controlled by two fixed points depending on the size of the quench. Besides the usual equilibrium chiral Ising fixed point for a shallow quench, a dynamical chiral Ising fixed point is identified for a deep quench. Intriguingly, the latter is a nonthermal fixed point without any equilibrium counterpart due to the participation of gapless fermionic fields. We also find that in the scaling regime controlled by the equilibrium fixed point, the initial slip exponent is rendered negative if there are enough flavors of fermions, thus providing a unique signature of fermionic prethermal dynamics. We then explore the temporal crossover between the universal scaling regimes governed by the two universality classes. Possible experimental realizations are also discussed.

关键词： Dirac fermions Nonequilibrium statistical mechanics Phase transitions quantum phase transitions Renormalization group

quantum algorithm for Petz recovery channels and pretty good measurements

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arXiv 2020年

作者： Gilyén, András Lloyd, Seth Marvian, Iman Quek, Yihui Wilde, Mark M. Institute for Quantum Information and Matter California Institute of Technology PasadenaCA91125 United States Simons Institute for the Theory of Computing BerkeleyCA94720 United States Department of Mechanical Engineering Research Laboratory of Electronics Massachusetts Institute of Technology CambridgeMA02139 United States Department of Physics Department of Electrical and Computer Engineering Duke University DurhamNC27708 United States Information Systems Laboratory Stanford University StanfordCA94305 United States Hearne Institute for Theoretical Physics Department of Physics and Astronomy Center for Computation and Technology Louisiana State University Baton RougeLA70803 United States Stanford Institute for Theoretical Physics Stanford University StanfordCA94305 United States

The Petz recovery channel plays an important role in quantum information science as an operation that approximately reverses the effect of a quantum channel. The pretty good measurement is a special case of the Petz recovery channel, and it allows for near-optimal state discrimination. A hurdle to the experimental realization of these vaunted theoretical tools is the lack of a systematic and efficient method to implement them. This paper sets out to rectify this lack: using the recently developed tools of quantum singular value transformation and oblivious amplitude amplification, we provide a quantum algorithm to implement the Petz recovery channel when given the ability to perform the channel that one wishes to reverse. Moreover, we prove that, in some sense, our quantum algorithm’s usage of the channel implementation cannot be improved by more than a quadratic factor. Our quantum algorithm also provides a procedure to perform pretty good measurements when given multiple copies of the states that one is trying to distinguish. Copyright © 2020, The Authors. All rights reserved.

关键词： Recovery

Electric-magnetic duality in the quantum double models of topological orders with gapped boundaries

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arXiv 2019年

作者： Wang, Hongyu Li, Yingcheng Hu, Yuting Wan, Yidun State Key Laboratory of Surface Physics Fudan University Shanghai200433 China Department of Physics Center for Field Theory and Particle Physics Institute for Nanoelectronic devices and Quantum computing Fudan University Shanghai200433 China Department of Physics and Institute for Quantum Science and Engineering South University of Science and Technology Shenzhen518055 China CAS Key Laboratory of Microscale Magnetic Resonance Department of Modern Physics University of Science and Technology of China Hefei Anhui230026 China

We generalize the Electric-magnetic (EM) duality in the quantum double (QD) models to the case of topological orders with gapped boundaries. We also map the QD models with boundaries to the Levin-Wen (LW) models with boundaries. To this end, we Fourier transform and rewrite the extended QD model with a finite gauge group G on a trivalent lattice with a boundary. Gapped boundary conditions of the model before the transformation are known to be characterized by the subgroups K ⊆ G. We find that after the transformation, the boundary conditions are then characterized by the Frobenius algebras AG,K in RepG. An AG,K is the dual space of the quotient of the group algebra of G over that of K, and RepG is the category of the representations of G. The EM duality on the boundary is revealed by mapping the K’s to AG,K’s. We also show that our transformed extended QD model can be mapped to an extended LW model on the same lattice via enlarging the Hilbert space of the extended LW model. Moreover, our transformed extended QD model elucidates the phenomenon of anyon splitting in anyon condensation. Copyright © 2019, The Authors. All rights reserved.

关键词： Boundary conditions

Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory

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arXiv 2020年

作者： Shang, Honghui Liang, Wanzhen Zhang, Yunquan Yang, Jinlong State Key Laboratory of Computer Architecture Institute of Computing Technology Chinese Academy of Sciences Beijing100190 China State Key Laboratory of Physical Chemistry of Solid Surfaces Collaborative Innovation Center of Chemistry for Energy Materials Fujian Provincial KeyLaboratory of Theoretical and Computational Chemistry Department of Chemistry College of Chemistry and Chemical Engineering Xiamen University XiamenFujian361005 China Hefei National Laboratory for Physical Sciences at Microscale Department of Chemical Physics Synergetic Innovation Center of Quantum Information and Quantum Physics University of Science and Technology of China Hefei Anhui230026 China

The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented into the all-electron, numeric atom-centered orbitals electronic structure package FHI-aims. It is found that the bottleneck for large scale applications is the computation of the response density matrix, which scales as O(N3). Here for the response properties with respect to the homogeneous electric field, we present an efficient parallel linear scaling algorithm for the response density matrix calculation. Our scheme is based on the second-order trace-correcting purification and the parallel sparse matrix-matrix multiplication algorithms. The new scheme reduces the formal scaling from O(N3) to O(N), and shows good parallel scalability over tens of thousands of cores. As demonstrated by extensive validation, we achieve a rapid computation of accurate polarizabilities using DFPT. Finally, the computational efficiency of this scheme has been illustrated by making the scaling tests and scalability tests on massively parallel computer systems. Copyright © 2020, The Authors. All rights reserved.

关键词： Matrix algebra