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Surface Chemistry of CH ₂ I ₂ on Clean, Hydrogen-and Carbon Monoxide-Covered Co(0001) Surfaces

Journal of physical Chemistry C 2019年第13期123卷 7740-7748页

作者： Xu, Hong Jin, Yuekang Xu, Lingshun Wang, Zhengming Sun, Guanghui Chai, Peng Xiong, Feng Huang, Weixin Hefei National Laboratory for Physical Sciences at the Microscale CAS Key Laboratory of Materials for Energy Conversion Department of Chemical Physics University of Science and Technology of China Hefei 230026 China Tsinghua University Hefei Institute for Public Safety Research Hefei 230601 China

Fundamental understanding of complex FT synthesis is of great interest. We have employed X-ray photoelectron spectroscopy and temperature-programmed desorption to comparatively investigate CH ₂ I ₂ adsorption and reactions on clean, hydrogen-and CO-covered Co(0001) surfaces. Surface chemistry of CH ₂ I ₂ was demonstrated to sensitively depend on available vacant surface sites on Co(0001). Upon adsorption on clean Co(0001) surface at 110 K, CH ₂ I ₂ undergoes stepwise decomposition reactions to produce carbon adatoms, CH(a) and CH ₂ (a) species at small coverages, and chemisorbs both dissociatively and molecularly at large coverages. Upon heating, CH ₂ (a) species facilely undergoes surface reactions to produce CH ₄ , C ₃ H ₆ , and C ₂ H ₄ in gas phase and CH(a) species on the surface at low temperatures. CH(a) species undergoes surface reactions to produce CH ₄ in gas phase and C ₂ H ₂ (a) species on the surface at higher temperatures, and both CH(a) and C ₂ H ₂ (a) species undergo further surface reactions to produce H ₂ in gas phase and carbon species on the surface. Coadsorbed H adatoms and CO molecules were found to strongly affect surface chemistry of CH ₂ I ₂ and the resulting CH _x species on Co(0001) via suppressing the decomposition reactions and promoting the carbon-carbon bond coupling reactions. These results add novel insights in fundamental understanding of complex FT synthesis. Copyright © 2018 American chemical Society.

关键词： Desorption Organic reactions Carbon Surface chemistry X-ray photoelectron spectroscopy

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Coupled Pacific Rim megadroughts contributed to the fall of the MingDynasty’s capital in 1644 CE

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science Bulletin 2024年第19期69卷 3106-3114页

作者： Feng Chen Tao Wang Xiaoen Zhao Jan Esper Fredrik Charpentier Ljungqvist Ulf Büntgen Hans W.Linderholm David Meko Hongna Xu Weipeng Yue Shijie Wang Yujiang Yuan Jingyun Zheng Wei Pan Fidel Roig Martín Hadad Mao Hu Jiachang Wei Fahu Chen Yunnan Key Laboratory of International Rivers and Transboundary Eco-Security Institute of International Rivers and Eco-SecurityYunnan UniversityKunming 650504China Southwest United Graduate School Kunming 650504China Climate Change Research Center and Nansen-Zhu International Research Centre Institute of Atmospheric PhysicsChinese Academy of SciencesBeijing 100029China Department of Geography Johannes Gutenberg UniversityMainz 55099Germany Global Change Research Institute(CzechGlobe) Czech Academy of SciencesBrno 60300Czech Republic Department of History Stockholm UniversityStockholm 10691Sweden Bolin Centre for Climate Research Stockholm UniversityStockholm 10691Sweden Swedish Collegium for Advanced Study LinneanumUppsala 75238Sweden Department of Geography University of CambridgeCambridge CB23ENUK Department of Geography Faculty of ScienceMasaryk UniversityBrno 61137Czech Republic Swiss Federal Research Institute(WSL) Birmensdorf 8903Switzerland Regional Climate Group Department of Earth SciencesUniversity of GothenburgGothenburg 40530Sweden Laboratory of Tree-Ring Research University of ArizonaTucson AZ 85721USA Collaborative Innovation Center on Forecast and Evaluation of Meteorological Disasters(CIC FEMD) Nanjing University of Information Science and TechnologyNanjing 210044China Key Laboratory of Tree-ring Physical and Chemical Research Institute of Desert MeteorologyChina Meteorological AdministrationUrumqi 830002China Key Laboratory of Land Surface Pattern and Simulation Institute of Geographical Sciences and Natural Resources ResearchChinese Academy of SciencesBeijing 100101China Key Laboratory of Digital Human Technology R&D and Application of Yunnan Provincial Department of Education Yunnan UniversityKunming 650504China Laboratorio de Dendrocronología e Historia Ambiental IANIGLA-CCT CONICET-Universidad Nacional de CuyoMendoza 5500Argentina Hémera Centro de Observación de La Tierra Escuela de Ingeniería ForestalFacultad de CienciasUniversidad MayorHuechuraba 85

Historical documents provide evidence for regional droughts preceding the political turmoil and fall of Beijing in 1644 CE,when more than 20 million people died in northern China during the late Ming famine ***,the role climate and environmental changes may have played in this pivotal event in Chinese history remains ***,we provide tree-ring evidence of persistent megadroughts from1576 to 1593 CE and from 1628 to 1644 CE in northern China,which coincided with exceptionally cold summers just before the fall of *** analysis reveals that these regional hydroclimatic extremes are part of a series of megadroughts along the Pacific Rim,which not only impacted the ecology and society of monsoonal northern China,but likely also exacerbated external geopolitical and economic *** finding is corroborated by last millennium reanalysis data and numerical climate model simulations revealing internally driven Pacific sea surface temperature variations and the predominance of decadal scale La Ni?a-like conditions to be responsible for precipitation decreases over northern China,as well as extensive monsoon regions in the *** teleconnection patterns provide a mechanistic explanation for reoccurring drought spells during the late Ming Dynasty and the environmental framework fostering the fall of Beijing in 1644 CE,and the subsequent demise of the Ming Dynasty.

关键词： Paleoclimate Beijing Precipitation reconstruction Climate-society interactions Tree rings Ming Dynasty

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The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package

arXiv

引用

arXiv 2020年

作者： Qin, Xinming Shang, Honghui Xu, Lei Hu, Wei Yang, Jinlong Li, Shigang Zhang, Yunquan State Key Laboratory of Computer Architecture Institute of Computing Technology Chinese Academy of Sciences Beijing 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

Hybrid density-functional calculation is one of the most commonly adopted electronic structure theory used in computational chemistry and materials science because of its balance between accuracy and computational cost. Recently, we have developed a novel scheme called NAO2GTO to achieve linear scaling (Order-N) calculations for hybrid density-functionalsShang et al. (2011). In our scheme, the most time-consuming step is the calculation of the electron repulsion integrals (ERIs) part. So how to create an even distribution of these ERIs in parallel implementation is an issue of particular importance. Here, we present two static scalable distributed algorithms for the ERIs computation. Firstly, the ERIs are distributed over ERIs shell pairs. Secondly, the ERIs is distributed over ERIs shell quartets. In both algorithms, the calculation of ERIs is independent of each other, so the communication time is minimized. We show our speedup results to demonstrate the performance of these static parallel distributed algorithms in the Hefei Order-N packages for ab initio simulations (HONPAS)Qin et al. (2014). Copyright © 2020, The Authors. All rights reserved.

关键词： Calculations

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Regenerable and Bifunctional Electrode for Hydrogen Production from Water at Neutral Ph

SSRN

引用

SSRN 2022年

作者： Das, Biswanath Toledo-Carrillo, Esteban A. Li, Guoqi Ståhle, Jonas Thersleff, Thomas Chen, Jianhong Li, Lin Ye, Fei Slabon, Adam Göthelid, Mats Weng, Tsu-Chien Yuwono, Jodie A. Kumar, Priyank V. Verho, Oscar Kärkäs, Markus D. Dutta, Joydeep Åkermark, Björn Department of Organic Chemistry Arrhenius Laboratory Stockholm University Svante Arrhenius väg 16C Stockholm10691 Sweden Department of Applied Physics KTH Royal Institute of Technology Hannes Alfvéns väg 12 Stockholm114 19 Sweden School of Physical Science and Technology ShanghaiTech University Shanghai201210 China Department of Materials and Environmental Chemistry Stockholm University Svante Arrhenius väg 16C Stockholm10691 Sweden University of Wuppertal Germany Material and Nanophysics KTH Royal Institute of Technology Hannes Alfvéns väg 12 Stockholm114 19 Sweden School of Chemical Engineering University of New South Wales Sydney2052 Australia Department of Medicinal Chemistry Biomedicinskt Centrum BMC Uppsala University UppsalaSE-75123 Sweden Department of Chemistry KTH Royal Institute of Technology StockholmSE-10044 Sweden

The instability of the molecular electrodes under oxidative/reductive conditions and insufficient understanding of the metal oxide-based systems have slowed down the progress of H2-based fuels. Efficient regeneration of the electrode’s performance after prolonged use is another unavoidable bottle-neck of this research. This study presents the development of an efficient, and reusable electrode suitable for use as both anode and cathode in electrochemical cells for H2 production. Pyridyl units with flexible arms (-CH2-CH2-) were used to anchor a highly active ruthenium electrocatalyst [RuII(mcbp)(H2O)2] (1) [mcbp2− = 2,6-bis(1-methyl-4-(carboxylate)benzimidazol-2-yl)pyridine] onto fluorine-doped carbon cloth. This resulted in RuPFCC, a high-performing electrode for oxygen evolution [OE, overpotential of ̴ 215 mV] as well as hydrogen evolution reaction (HER, overpotential of ̴ 330 mV) at pH 7. Current density of ̴ 8 mA/cm2 at 1.65 V (vs NHE) and ̴ -6 mA/cm2 at -1.25 V (vs NHE) with only 0.04 w% loading of ruthenium was obtained. OER turnover of > 7.4 × 103 at 1.4 V in 48 h and HER turnover of > 3.6 × 103 at -1.2 V in 3 h were calculated. The activity of the OE anode after 48 h use could be electrochemically regenerated to ̴ 98% of its original activity while using it as a HE cathode (i.e., while evolving hydrogen) for 6 h. This work provides efficient strategies for developing ultra-stable molecular electrodes with exciting electrochemical regeneration, that can be used in electrochemical cells. © 2022, The Authors. All rights reserved.

关键词： Anodes

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An Optical Gamma-Ray Burst Catalogue with Measured Redshift PART I: Data Release of 535 Gamma-Ray Bursts and Colour Evolution

arXiv

引用

arXiv 2024年

作者： Dainotti, M.G. De Simone, B. Mohideen Malik, R.F. Pasumarti, V. Levine, D. Saha, N. Gendre, B. Kido, D. Watson, A.M. Becerra, R.L. Belkin, S. Desai, S. Pedreira, A.C.C.D.E.S. Das, U. Li, L. Oates, S.R. Cenko, S.B. Pozanenko, A. Volnova, A. Hu, Y.-D. Castro-Tirado, A.J. Orange, N.B. Moriya, T.J. Fraija, N. Niino, Y. Rinaldi, E. Butler, N.R. González, J.D.J.G. Kutyrev, A.S. Lee, W.H. Prochaska, X. Ramirez-Ruiz, E. Richer, M. Siegel, M.H. Misra, K. Rossi, A. Lopresti, C. Quadri, U. Strabla, L. Ruocco, N. Leonini, S. Conti, M. Rosi, P. Ramirez, L.M.T. Zola, S. Jindal, I. Kumar, R. Chan, L. Fuentes, M. Lambiase, G. Kalinowski, K.K. Jamal, W. Division of Science National Astronomical Observatory of Japan 2-21-1 Osawa Mitaka Tokyo181-8588 Japan Shonankokusaimura Hayama Miura District Kanagawa240-0115 Japan Space Science Institute 4765 Walnut St Ste B BoulderCO80301 United States Nevada Center for Astrophysics University of Nevada 4505 Maryland Parkway Las VegasNV89154 United States Bay Environmental Institute P.O. Box 25 Moffett FieldCA United States Fisciano132 I-84084 Italy INFN Sezione di Napoli Gruppo Collegato di Salerno Italy Department of Physics University of Rome "Tor Vergata" Italy Department of Astronomy University of Belgrade Serbia Department of Physics Indian Institute of Technology Hyderabad Telangana Kandi502284 India Department of Astronomy California Institute of Technology PasadenaCA91125 United States Department of Physical Science Indian Institute of Science Education and Research Kolkata Mohanpur741246 India Mönchhofstr. 12-14 Heidelberg69120 Germany 35 Stirling Highway Perth6009 Australia Department of Physics Faculty of Science The University of Tokyo Japan Instituto de Astronomia Universidad Nacional Autónoma de México Circuito Exterior C.U. A. Postal 70-264 CDMX04510 Mexico Instituto de Ciencias Nucleares Universidad Nacional Autónoma de México Apartado Postal 70-264 CDMX04510 Mexico 84/32 Profsoyuznaya Street Moscow117997 Russia National Research University "Higher School of Economics" Myasnitskaya ul. 20 Moscow101000 Russia School of Physics and Astronomy Monash University ClaytonVIC3800 Australia School of Physical Sciences National Institute of Science Education and Research Bhubaneswar India ICRA Net Piazza della Repubblica 10 PescaraI-65122 Italy Physics Department Lancaster University Bailrigg LancasterLA1 4YB United Kingdom Astrophysics Science Division NASA Goddard Space Flight Center MC 661 GreenbeltMD20771 United States Joint Space-Science Institute University of Maryland College ParkMD20742 United Stat

We present the largest optical photometry compilation of Gamma-Ray Bursts (GRBs) with redshifts (z). We include 64813 observations of 535 events (including upper limits) from 28 February 1997 to 18 August 2023. We also present a user-friendly web tool grbLC which allows users to visualise photometry, coordinates, redshift, host galaxy extinction, and spectral indices for each event in our database. Furthermore, we have added a Gamma-ray Coordinate Network (GCN) scraper that can be used to collect data by gathering magnitudes from the GCNs. The web tool also includes a package for uniformly investigating colour evolution. We compute the optical spectral indices for 138 GRBs, for which we have at least 4 filters at the same epoch in our sample, and craft a procedure to distinguish between GRBs with and without colour evolution. By providing a uniform format and repository for the optical catalogue, this web-based archive is the first step towards unifying several community efforts to gather the photometric information for all GRBs with known redshifts. This catalogue will enable population studies by providing light curves (LCs) with better coverage since we have gathered data from different ground-based locations. Consequently, these LCs can be used to train future LC reconstructions for an extended inference of the redshift. The data gathering also allows us to fill some of the orbital gaps from Swift in crucial points of the LCs, e.g., at the end of the plateau emission or where a jet break is identified. Copyright © 2024, The Authors. All rights reserved.

关键词： Population statistics

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Enhanced CO 2 photoreduction to CH 4 via *COOH and *CHO intermediates stabilization by synergistic effect of implanted P and S vacancy in thin-film SnS 2

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Nano Energy 2024年 128卷

作者： Tadios Tesfaye Mamo Mohammad Qorbani Adane Gebresilassie Hailemariam Raghunath Putikam Che-Men Chu Ting-Rong Ko Amr Sabbah Chih-Yang Huang Septia Kholimatussadiah Tadesse Billo Mahmoud Kamal Hussien Shuo-Yun Chang Ming-Chang Lin Wei-Yen Woon Heng-Liang Wu Ken-Tsung Wong Li-Chyong Chen Kuei-Hsien Chen Department of Chemistry National Taiwan University Taipei 10617 Taiwan Institute of Atomic and Molecular Sciences Academia Sinica Taipei 10617 Taiwan Nano Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei 11529 Taiwan Institute of Physics Academia Sinica Taipei 11529 Taiwan Center for Condensed Matter Sciences National Taiwan University Taipei 10617 Taiwan Center of Atomic Initiative for New Materials National Taiwan University Taipei 10617 Taiwan Sustainable Chemical Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei 11529 Taiwan Department of Applied Chemistry National Yang Ming Chiao Tung University Hsinchu 30010 Taiwan Institute of Chemistry Academia Sinica Taipei 11529 Taiwan Department of Chemistry College of Natural Science Dire Dawa University Dire Dawa 1362 Ethiopia Department of Physics National Central University Jungli 32054 Taiwan Tabbin Institute for Metallurgical Studies Tabbin Helwan 109 Cairo 11421 Egypt International Graduate Program of Molecular Science and Technology National Taiwan University Taipei 10617 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei 11529 Taiwan Department of Physics National Taiwan University Taipei 10617 Taiwan Materials Science Division Argonne National Laboratory 9700 S. Cass Avenue Lemont IL 60439 United States Department of Chemistry Faculty of Science Assiut University Assiut 71516 Egypt Department of Chemistry National Taiwan Normal University Taipei 10610 Taiwan National Synchrotron Radiation Research Center Hsinchu 30092 Taiwan

Reduction of CO 2 to value-added hydrocarbons through artificial photosynthesis is one of the way to address the energy crisis and climate change issues. It is known that lowering the activation energy of CO 2 molecules on the photocatalyst surface and key intermediates is crucial in photocatalytic CO 2 reduction. Herein, we present phosphorus-implanted 20-nm SnS 2 continuous thin film with sulfur vacancies ( i.e. , S V -SnS 2 :P where P substitutes on S sites). The fabrication process involves thermal evaporation, post-sulfurization, and ion implantation. Our gas-phase photocatalytic experiments show an enhanced and selective CO 2 photoreduction to CH 4 with a yield of 0.13 µmol cm −2 and selectivity of 92 % under solar-light irradiation for 4 h over an optimal ∼4.5 % P and ∼16 % S V . Experimental observations, conducted through X-ray absorption near edge, in situ near ambient pressure X-ray photoelectron, and in situ Fourier transform infrared spectroscopies, along with first-principle density functional theory calculations. Results reveal that P dopant is significantly affected by nearby S V via local charge density transfer from P to the nearest Sn and next-nearest S neighbor atoms, consequently, leads to the stabilization of *COOH and *CHO intermediates, where asterisks stand for P as the active site. Our results demonstrate how active site modulation, without using precious co-catalysts, plays a crucial role in intermediate stabilization in a wireless photocatalysis process.

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Analysis of nicotine-induced metabolic changes in Blakeslea trispora by GC-MS

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Journal of Zhejiang University-science B(Biomedicine & Biotechnology) 2020年第2期21卷 172-177页

作者： Yang LIU You-ran SHAO Xiang-yu LI Zhi-ming WANG Li-rong YANG Yu-zhou ZHANG Mian-bin WU Jian-ming YAO Biotechnology Center Institute of Plasma Physics and Hefei Institutes of Physical ScienceChinese Academy of SciencesHefei 230031China University of Science and Technology of China Hefei 230026China CABIO Bioengineering(Wuhan)Co.Ltd. Wuhan 436070China Key Laboratory of Biomass Chemical Engineering of Ministry of Education College of Chemical and Biological EngineeringZhejiang UniversityHangzhou 310027China Zhejiang Key Laboratory of Antifungal Drugs Taizhou 318000China

Blakeslea trispora is a natural source of carotenoids,includingβ-carotene and lycopene,which have industrial ***,classical selective breeding techniques have been applied to generate strains with increased productivity,and microencapsulatedβ-carotene preparation has been used in food industry(Li et al.,2019).In ***,lycopene is synthesized via the mevalonate pathway(Venkateshwaran et al.,2015).Lycopene cyclase,which is one of the key enzymes in this pathway,is a bifunctional enzyme that can catalyze the cyclization of lycopene to produceβ-carotene and exhibit phytoene synthase activity(He et al.,2017).

关键词：代谢番茄红素尼古丁三孢布拉霉气相色谱-质谱

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Helicoid-arc van Hove singularities in topological chiral crystals

arXiv

引用

arXiv 2021年

作者： Sanchez, Daniel S. Cochran, Tyler A. Belopolski, Ilya Cheng, Zi-Jia Yang, Xian P. Liu, Yiyuan Xu, Xitong Manna, Kaustuv Yin, Jia-Xin Borrmann, Horst Chikina, Alla Denlinger, Jonathan Strocov, Vladimir N. Felser, Claudia Jia, Shuang Chang, Guoqing Hasan, M. Zahid Department of Physics Princeton University PrincetonNJ08544 United States Center for Quantum Devices and Microsoft Quantum-Copenhagen Niels Bohr Institute University of Copenhagen Universitetsparken 5 Copenhagen2100 Denmark International Center for Quantum Materials School of Physics Peking University Beijing China International Center for Quantum Materials School of Physics Peking University China Max Planck Institute for Chemical Physics of Solids Dresden Germany Department of Physics Indian Institute of Technology Delhi Hauz Khas New Delhi110016 India Swiss Light Source Paul Scherrer Institute Villigen Switzerland Advanced Light Source Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Division of Physics and Applied Physics School of Physical and Mathematical Sciences Nanyang Technological University Singapore Singapore Princeton Institute for Science and Technology of Materials Princeton University PrincetonNJ08544 United States Lawrence Berkeley National Laboratory BerkeleyCA94720 United States

Van Hove singularity are electronic instabilities that lead to many fascinating interactions, such as superconductivity and charge-density waves. And despite much interest, the nexus of emergent correlation effects from van Hove singularities and topological states of matter remains little explored in experiments. By utilizing synchrotron-based angle-resolved photoemission spectroscopy and Density Functional Theory, here we provide the first discovery of the helicoid quantum nature of topological Fermi arcs inducing van Hove singularities. In particular, in topological chiral conductors RhSi and CoSi we directly observed multiple types of inter- and intra-helicoid-arc mediated singularities, which includes the type-I and type-II van Hove singularity. We further demonstrate that the energy of the helicoid-arc singularities are easily tuned by chemical engineering. Taken together, our work provides a promising route to engineering new electronic instabilities in topological quantum materials. © 2021, CC BY.

关键词： Density functional theory

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

arXiv

引用

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

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The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package

arXiv

引用

arXiv 2020年

作者： Shang, Honghui Xu, Lei Wu, Baodong Qin, Xinming Zhang, Yunquan Yang, Jinlong State Key Laboratory of Computer Architecture Institute of Computing Technology Chinese Academy of Sciences Beijing 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

This work presents a dynamic parallel distribution scheme for the Hartree-Fock exchange (HFX) calculations based on the real-space NAO2GTO framework. The most time-consuming electron repulsion integrals (ERIs) calculation is perfectly load-balanced with 2-level master-worker dynamic parallel scheme, the density matrix and the HFX matrix are both stored in the sparse format, the network communication time is minimized via only communicating the index of the batched ERIs and the final sparse matrix form of the HFX matrix. The performance of this dynamic scalable distributed algorithm has been demonstrated by several examples of large scale hybrid density-functional calculations on Tianhe-2 supercomputers, including both molecular and solid states systems with multiple dimensions, and illustrates good scalability. Copyright © 2020, The Authors. All rights reserved.

关键词： Density functional theory

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