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Accurate Correlation Potentials from the Self-Consistent random Phase Approximation

Physical review Letters 2025年第1期134卷 016402-016402页

作者： Egor Trushin Steffen Fauser Andreas Mölkner Jannis Erhard Andreas Görling Lehrstuhl für Theoretische Chemie Universität Erlangen-Nürnberg Egerlandstraße 3 D-91058 Erlangen Germany Erlangen National High Performance Computing Center (NHR@FAU) Martensstraße 1 D-91058 Erlangen Germany

density-functional theory (dFT) within the Kohn-Sham (KS) formalism is the most widely used approach to treat electronic structures of molecules and solids in physics, chemistry, and materials science, and the development of more accurate functionals for the KS exchange and correlation energy has been a major research focus for decades. The corresponding exchange and correlation potentials, on the other hand, have attracted little attention. Those cases for which reference potentials are available showed that in particular correlation potentials from common approximate density functionals are of poor quality and sometimes have little in common with the exact potentials. This hampers the further development of KS-dFT. Here, we show that highly accurate correlation potentials can be obtained within the random phase approximation (rPA). In conjunction with the exact exchange potential, which, like the rPA correlation potential, is accessible within the optimized effective potential method, highly accurate exchange-correlation potentials are available and provide a basis for the further development of dFT. We present a numerically stable approach for efficiently carrying out self-consistent rPA calculations and combine it with a KS inversion method to obtain reference correlation potentials from highly accurate electron densities from coupled cluster calculations. Accurate exchange-correlation potentials have to yield KS eigenvalues for the highest occupied molecular orbital that are close to the negative of the ionization potential. This is indeed the case, the rPA highest occupied molecular orbital eigenvalues yield ionization potentials that can compete with GW ionization potentials.

关键词： Molecular orbitals

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An efficiency way for sharing real-time data and the application of remote network video system

An efficiency way for sharing real-time data and the applica...

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9th IEEE International Workshop on Cellular Neural Networks and their applications, CNNA

作者： Wu, Jyh-Horng Lien, Ho-Cheng Huang, Chen-Pey Shiau, Yi-Haur Tsai, Whey-Fone National Center for High-Performance Computing 7 R and D Road VI Science Park Hsinchu 300 Taiwan

This study is to integrate the current monitoring systems and to develop the multicasting and peer-to-peer network environment for end users. Because the bandwidth of network is limited where the camera is located, the transmission of images will delay or crash when over a few numbers of end user login simultaneously. In this paper, the middleware for sharing real-time data will be developed to solve the problem of limitation for multi-connection from fields. The monitoring systems for flood events, that are located in the rivers, creeks, reservoirs, and pump stations of Taiwan, will be integrated as a demo case to show the capability of the system integration. And in this case will also show how the performance is that sharing real-time data for unlimited number of users with limited network bandwidth.

关键词： Image processing

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ddSF: A data deduplication system framework for cloud environments

DDSF: A data deduplication system framework for cloud enviro...

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4th International Conference on Cloud computing and Services Science, CLOSEr 2014

作者： Gu, Jianhua Zhang, Chuang Zhang, Wenwei High Performance Computing R and D Center School of Computer Science and Technology Northwestern Polytechnical University Xi'an China

ISBN: (纸本)9789897580192

Cloud storage has been widely used because it can provide seemingly unlimited storage space and flexible access way, while the rising cost of storage and communications is an issue. In this paper, we propose a data deduplication System Framework(ddSF) for cloud storage environments. The ddSF consists of three major components, the client, fingerprint server and storage component. The client component divides file into chunks and calculates hash value of each chunk. And it only sends the chunk whose hash value has not existed in fingerprint server component to the storage component, so it can reduce consumption of communications and storage space. We developed an Index File System(IFS) to manage the metadata of user file in fingerprint server. The fingerprint server component maintains a hash table containing the hash values of chunks already stored in storage component. This paper presents a two-level indexing mechanism to improve the both spatial and temporal overhead to access to the hash table. The first level employs the Bloom Filter and the second level uses hash table partition mechanism. In order to reduce the possibility of accidental collision of data block hash value, we use two hash algorithms to calculate the hash value of the chunk. We further conduct some experiments in our framework. The results of these experiments demonstrate that framework proposed in this paper can improve storage space utilization and reduce consumption of communications. Copyright © 2014 SCITEPrESS - Science and Technology Publications.

关键词： Cloud storage

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Thickness Effect of Nanocrystalline Layer on the deformation Mechanism of Amorphous/Crystalline Multilayered Structure

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Computer Modeling in Engineering & Sciences 2019年第8期120卷 293-304页

作者： Wen-Jay Lee Yu-Chien Lo Anchen Yang Kuanpeng Chen Nan-Yow Chen National Center for High-Performance Computing No.22Keyuan Rd.Central Taiwan Science ParkTaichung City 40763Taiwan Department of Materials Science and Engineering National Chiao Tung UniversityNo.1001 University Rd.Hsinchu 30010Taiwan National Center for High-Performance Computing No.7R&D 6th Rd.Hsinchu Science ParkHsinchu City 30076Taiwan

different thickness of amorphous/nanocrystalline multi-layered structure can be used to modulate the strength and ductility of the composite *** this work,molecular dynamics simulations were conducted to study the thickness effect of nanocrystalline layer on mechanical properties and deformation behavior of the Cu64Zr36/Cu multi-layer *** stress-strain relationship,local stress,local strain,and deformation mechanism are *** results reveal that the change of thickness of the crystalline layer significantly affects the mechanical properties and deformation *** the strain at the elastic region,the amorphous Cu64Zr36 layer dominates the mechanical behavior,leading the fact that Young’s modulus,first yielding stress,and first yielding strain are close to that of Cu64Zr36 *** the strain at the plastic region,the contribution of the crystalline layer on the mechanical behavior becomes more and more significant with increasing the thickness of the crystalline *** the thickness ratio(amorphous/crystalline)of 4,the shear band deformation of amorphous layer dominates the mechanical *** the thickness ratio is 1,the glide dislocation of the crystalline layer dominates the stress-strain behavior.

关键词： Molecular dynamics Cu64Zr36 bulk metallic glass Cu64Zr36/Cu layered structure shear band mechanical property deformation

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discovering latent themes in aviation safety reports using text mining and network analytics

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International Journal of Transportation Science and Technology 2024年第4期16卷 292-316页

作者： Yingying Xing Yutong Wu Shiwen Zhang Ling Wang Haoyuan Cui Bo Jia Hongwei Wang The Key Laboratory of Road and Traffic Engineering of Ministry of Education Tongji UniversityShanghai201804China Institute of Safety Operation Research Institute China Eastern Technology Application R&D CenterShanghai 201707China Institute of High Performance Computing(IHPC) Agency for ScienceTechnology and Research(A*STAR)Singapore 138632Singapore

Aviation accidents,referring to unexpected and undesirable events involving aircraft,often cause great damage to property and human *** from historical accidents is pivotal for improving safety in ***,aviation accidents are typically documented and stored as unstructured or semi-structured free-text,rendering the ability to analyze such data a difficult *** study presents a novel framework that combines text mining and network analytics techniques to provide the ability to analyze aviation accident reports *** framework comprises a four-step modelling approach to:(1)the transformation of unstructured aviation safety report texts into structured numeric matrices using the TF-IdF matrix;(2)the identification of aviation accident topics using a structural topic model(STM);(3)the production of a word co-occurrence network(WCN)to determine the interrelations between aviation safety risk factors;and(4)quantitative analysis by technology of keywords to pinpoint key causal factors in aviation safety *** proposed framework is validated by analyzing aviation accident reports collected by the National Transportation Safety Board(NTSB).The results indicate that STM provides a more granular partitioning of topics and better distinguishes between similar events compared to traditional latent dirichlet allocation(LdA).Among the identified topics,“Fuel and Power”and“En-route Phase”have the highest occurrence rate according to ***,“Aircraft Crash”is the most prevalent topic in aviation accidents that resulted in fatal injuries,whereas the“Landing phase”is the most prevalent topic in nonfatal injuries on *** on the WCN,three centrality measures highlight“inspection of equipment”and“take off”as the most important risk factors in aviation *** proposed framework provides a comprehensive solution for in-depth analysis of aviation safety reports,offering decision support for aviation safety management and ac

关键词： Aviation safety Aviation accident report Text mining Topic modeling Network analysis

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The design and implementation of patent collaboration managing platform based on cloud architecture

The design and implementation of patent collaboration managi...

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IEEE International Conference on Software Engineering and Service Sciences (ICSESS)

作者： Xiang Wang Yong Yang Xiaoguang Lin Yongyuan Chen Ju Zhang High Performance Computing Application R&D Center Chinese Academy of Sciences Chongqing China

ISBN: (纸本)9781479932801

The patent information data has the characteristics of massive, open, scattered, but the lack of a well-designed platform which can make good use of these data is still a problem. The platform introduced in this paper which is mainly tailored for patent agencies can organize resource information, provide analysis report, and promote business cooperation. Based on cloud architecture, the platform has been designed and implemented to integrate the patent data from different systems, allocate resources dynamically through virtualization technology, and provide high-value services by depth data analysis. At present, this platform is applied as a business cooperation platform in the project of patent-cloud in Chongqing.

关键词： Patents Collaboration Cloud computing Virtualization Servers Business databases

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Lande subtraction method with finite integration limits and application to strong-field problems

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Physical review E 2012年第6期86卷 066702-066702页

作者： Tsin-Fu Jiang Shih-da Jheng Yun-Min Lee Zheng-Yao Su Scientific Computing Division National Center for High-Performance Computing R & D Road VI Hsinchu 30076 Taiwan

The Lande subtraction method has been widely used in Coulomb problems, but the momentum coordinate p∈(0,∞) is assumed. In past applications, a very large range of p was used for accuracy. We derive the supplementary formulation with p∈(0,pmax) at reasonably small pmax for practical calculations. With the recipe, accuracy of the hydrogenic eigenspectrum is dramatically improved compared to the ordinary Lande formula by the same momentum grids. We apply the present formulation to strong-field atomic above-threshold ionization and high-order harmonic generations. We demonstrate that the proposed momentum space method can be another practical theoretical tool for atomic strong-field problems in addition to the existing methods.

关键词： LIMIT theorems (Probability theory) MATHEMATICAL formulas COMPArATIVE studies COMPUTATIONAL grids (Computer systems) MOMENTUM (Mechanics) IONIZATION (Atomic physics)

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Multi-node big data VM platform and job submission Portlet 5

Multi-node big data VM platform and job submission Portlet

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5th International Conference on Applied computing and Information Technology, 2017 4th International Conference on Computational Science/Intelligence and Applied Informatics and 2017 1st International Conference on Big data, Cloud computing, data Science and Engineering, ACIT-CSII-BCd 2017

作者： Wu, Chien-Heng Chang, Wen-Yi Tsai, Whey-Fone Lin, Franco Lee, Ching-Fang Yang, Chao-Tung High Performance Computing and Applications National Center for High-Performance Computing National Applied Research Laboratories Hsinchu Science Park No. 7 R and D 6th Rd. Hsinchu30076 Taiwan Cloud Computing and System Integration National Center for High-Performance Computing National Applied Research Laboratories Hsinchu Science Park No. 7 R and D 6th Rd. Hsinchu30076 Taiwan Computer Science Department TungHai University Boulevard Xitun District Taichung40704 Taiwan

ISBN: (纸本)9781538633021

The present study utilizes VirtualBox virtual environment technology to develop the personal and compact size of multi-node big data VM platform with Spark and Hadoop cluster that can effectively replicate and provides an environment for developers to easily design and implement Spark and Hadoop Map/reduce programming. By using the multi-node Hadoop VM system, developers can conduct Map/reduce programing completely the same as that in the real multi-node Hadoop cluster. To demonstrate its capability and applicability, this study performs the benchmark by using the big data VM platform and a physical Multi-Node Hadoop Cluster. Based on the standard WordCount benchmarking, the computing time of the physical multi-node Hadoop cluster is 3.7 times faster than that of VM Hadoop cluster. The benchmark results show that the big data VM platform is an ideal platform for the portal and Map/reduce programming, Spark programming and testing purposes, and the physical Hadoop cluster is the most appropriate for production runs. In addition, the big data VM platform contains a web portal development module designed to support applications that implement big data computing services for the engineering and science users. Such applications are inherently complex, potentially accessing data from a variety of sources and distributing applications to a variety of clients. This portal development module can act as multiple roles in many projects such as personal portals, small business portals, enterprise portals, educational portal, infrastructure portal, and other types of portals. Finally, the big data VM platform, in term of a big data development platform, is ready for users to download. The first author of this paper would like to give a demonstration for the proposed multi-node big data VM platform. © 2017 IEEE.

关键词： Mapreduce

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The design and Implementation of Patent Collaboration Managing Platform Based on Cloud Architecture

The Design and Implementation of Patent Collaboration Managi...

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2014 IEEE 5th International Conference on Software Engineering and Service Science

作者： Xiang Wang Yong Yang Xiaoguang Lin Yongyuan Chen Ju Zhang High Performance Computing Application R＆D Center Chongqing Institute of Green and Intelligent Technology Chinese Academy of Sciences

The patent information data has the characteristics of massive,open,scattered,but the lack of a well-designed platform which can make good use of these data is still a *** platform introduced in this paper which is mainly tailored for patent agencies can organize resource information,provide analysis report,and promote business *** on cloud architecture,the platform has been designed and implemented to integrate the patent data from different systems,allocate resources dynamically through virtualization technology,and provide high-value services by depth data *** present,this platform is applied as a business cooperation platform in the project of patent-cloud in Chongqing.

关键词： cloud architecture business cooperation patent-cloud data analysis system integration

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Quantum correction factor for thermionic emission 4

Quantum correction factor for thermionic emission

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4th IEEE International Vacuum Electronics Conference, IVEC 2003

作者： Lin, Ming-Chieh Chuu, der-San National Center for High Performance Computing 7 R and D Rd. VI Hsinchu300 Taiwan Department of Electrophysics National Chiao Tung University Hsinchu30050 Taiwan

ISBN: (纸本)0780376994

Thermionic emission cathodes are widely used in microwave tubes. The emission process is described by the richardson-dushman equation as follows. J = A0T2e -eφ /kt, where A0 is a universal constant and has the value 120A/cm2 deg2 In practice, the experimental value of A0 turns out to be on the order of one quarter to one half of the theoretical value. Two reasons for this are: 1. The work function may vruy with temperature. 2. The work function may be mfferent for different crystal surfaces. © 2003 IEEE.

关键词： Thermionic emission

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