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National Science Review 2018年第2期5卷 203-215页

作者： Chen Li Xiao Zheng neil qiang su Weitao Yang Department of Chemistry Duke University Synergetic Innovation Center of Quantum Information and Quantum Physics Hefei National Laboratory for Physical Sciences at the Microscale University of Science and Technology of China CAS Center for Excellence in Nanoscience University of Science and Technology of China Department of Physics Duke University Key Laboratory of Theoretical Chemistry of Environment School of Chemistry and EnvironmentSouth China Normal University

The delocalization error of popular density functional approximations(DFAs) leads to diversified problems in present-day density functional theory calculations. For achieving a universal elimination of delocalization error, we develop a localized orbital scaling correction(LOSC) framework, which unifies our previously proposed global and local scaling approaches. The LOSC framework accurately characterizes the distributions of global and local fractional electrons, and is thus capable of correcting system energy, energy derivative and electron density in a self-consistent and size-consistent manner. The LOSC–DFAs lead to systematically improved results, including the dissociation of cationic species, the band gaps of molecules and polymer chains, the energy and density changes upon electron addition and removal, and photoemission spectra.

关键词： localized orbital scaling correction delocalization error density functional approximation localized frontier orbital local fraction orbitalet

Calculations of ionization energies and electron affinities for atoms and molecules: A comparative study with different methods

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中国化学前沿:英文版 2011年第4期6卷 269-279页

作者： neil qiang su Igor Ying ZHANG Jianming WU Xin XU State Key Laboratory of Physical Chemistry of Solid surfaces/College for Chemistry and Chemical Engineering Xiamen UniversityXiamen361005China Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials MOE Laboratory for Computational Physical ScienceDepartment of ChemistryFudan UniversityShanghai200433China

In the present work,we examined the performance of 36 density functionals,including the newly developed doubly hybrid density functional XYG3(***,***,and *** Ⅲ,***,USA,2009,106,4963),to calculate ionization energies(IEs)and electron affinities(EAs).We used the well-established G2-1 set as reference,which contains 14 atoms and 24 molecules for IE,along with 7 atoms and 18 molecules for ***3 leads to mean absolute deviations(MADs)of 0.057 and 0.080 eV for IEs and EAs,respectively,using the basis set of 6-311+G(3df,2p).In comparison with some other functionals,MADs for IEs are 0.109(B2PLYP),0.119(M06-2X),0.159(X3LYP),0.161(PBE),0.162(B3LYP),0.165(PBE0),0.173(TPSS),0.200(BLYP),and 0.215 eV(LC-BLYP).MADs for EAs are 0.090(X3LYP),0.090(B2PLYP),0.102(PBE),0.103(M06-2X),0.104(TPSS),0.105(BLYP),0.106(B3LYP),0.126(LC-BLYP),and 0.128 eV(PBE0).

关键词： ionization energy electron affinity DFT XYG3 B3LYP

Optical system for extremely large spectroscopic survey telescope

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Science China(Physics,Mechanics & Astronomy) 2024年第7期67卷 158-174页

作者： Ding-qiang su Hua Bai Xiangyan Yuan Xiangqun Cui Key Laboratory of the Ministry of Education School of Astronomy and Space ScienceNanjing UniversityNanjing 210023China Nanjing Institute of Astronomical Optics and Technology(NIAOT) Chinese Academy of SciencesNanjing 210042China University of Chinese Academy of Sciences Nanjing 211135China School of Astronomy and Space Science University of Chinese Academy of SciencesBeijing 101408China

This article presents research work on a spectroscopic survey *** idea is as follows:for such a telescope,a pure reflecting optical system is designed,which should have an aperture and a field of view(FOV)both as large as possible and excellent image quality,and then a strip lensm(lens-prism)atmospheric dispersion corrector(S-ADC)is added,only for correcting the atmospheric *** the fund limitation and the simplicity of scaling up,some 12-m telescopes are designed as ***,Korsch,and Meinel put forward the four-mirror Nasmyth systems I and II,which are used in this *** of 1.5°,2°,and 2.5°are *** all systems,the image qualities are *** the S-ADC relaxes the optical glass size restriction,this 12-m telescope with a FOV of 2.5°can be magnified in proportion to a 16-m *** etendue(from Frenchétendue)and focal surface will now be the largest in the *** such a telescope,a pure reflecting optical system can also be obtained.A subsequent coudésystem is designed with excellent image quality.

关键词： telescopes spectroscopic survey

Radiationless optical modes in metasurfaces:recent progress and applications

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Light(Science & Applications) 2024年第9期13卷 1720-1740页

作者： Naseer Muhammad Zhaoxian su qiang Jiang Yongtian Wang Lingling Huang School of Optics and Photonics Beijing Engineering Research Center of Mixed Reality and Advanced DisplayBeijing Institute of TechnologyBeijing 100081ChinaBeijing 100081China Beijing Engineering Research Center of Mixed Reality and Advanced Display Bejing Institute of TechnologyBejing 100081China

Non-radiative optical modes attracted enormous attention in optics due to strong light confinement and giant Q-factor at its spectral *** destructive interference of multipoles leads to zero net-radiation and strong field *** radiationless states disappear in the far-field,localize enhanced near-field and can be excited in *** the other hand,the optical modes turn out to be completely confined due to no losses at discrete point in the radiation continuum,such states result in infinite Q-factor and *** radiationless states provide a suitable platform for enhanced light matter interaction,lasing,and boost nonlinear processes at the state *** modes are widely investigated in different material configurations for various applications in both linear and nonlinear metasurfaces which are briefly discussed in this review.

关键词： optical lasing optics

Development of New Density Functionals: Towards Accurate Descriptions of Potential Energy surfaces

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Development of New Density Functionals: Towards Accurate Des...

The study of intelligent algorithm in particle identification of heavy-ion collisions at low and intermediate energies

第十三届全国化学动力学会议

作者： neil qiang su Igor Ying Zhang Xin Xu Department of Chemistry Fudan University

＜正＞A potential energy surface （PES）is a mathematical function thatgives the energy of a molecule as a function of its *** is a central concept in computational chemistry that plays an important role in understand...

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Nuclear Science and Techniques 2024年第2期35卷 170-182页

作者： Gao-Yi Cheng Qian-Min su Xi-Guang Cao Guo-qiang Zhang School of Electronic and Electrical Engineering Shanghai University of Engineering ScienceShanghai 201620China Shanghai Advanced Research Institute Chinese Academy of SciencesShanghai 201210China Shanghai Institute of Applied Physics Chinese Academy of SciencesShanghai 201800China

Traditional particle identification methods face timeconsuming,experience-dependent,and poor repeatability challenges in heavy-ion collisions at low and intermediate *** urgently need solutions to the dilemma of traditional particle identification *** study explores the possibility of applying intelligent learning algorithms to the particle identification of heavy-ion collisions at low and intermediate *** intelligent algorithms,including XgBoost and TabNet,were selected to test datasets from the neutron ion multi-detector for reaction-oriented dynamics(NIMROD-ISiS)and Geant4 ***-based machine learning algorithms and deep learning algorithms *** show excellent performance and generalization *** additional data features besides energy deposition can improve the algorithm’s performance when the data distribution is *** learning algorithms can be applied to solve the particle identification problem in heavy-ion collisions at low and intermediate energies.

关键词： Heavy-ion collisions at low and intermediate energies Machine learning Ensemble learning algorithm Particle identification Data imbalance

Preparation of CIP@TiO_(2) composite with broadband electromagnetic wave absorption properties

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International Journal of Minerals,Metallurgy and Materials 2024年第1期31卷 197-205页

作者： qiang su Hanqun Wang Yunfei He Dongdong Liu Xiaoxiao Huang Bo Zhong School of Materials Science and Engineering Harbin Institute of TechnologyWeihaiWeihai 264209China School of Materials Science and Engineering Harbin Institute of TechnologyHarbin 150001China

Scholars aim for the improved impedance matching (Z) of materials while maintaining their excellent wave absorption properties. Based on the hydrolysis characteristics of isopropyl titanate, a simple preparation process for the coating of carbonyl iron powder(CIP) with TiO_(2) was designed. Given the TiO2coating, the Z of the CIP@TiO_(2) composite was adjusted well by decreasing the dielectric constant. Moreover, the interfacial polarization of CIP@TiO_(2) was enhanced. Ultimately, the electromagnetic-wave (EMW) absorption property of the CIP@TiO_(2)composite was improved substantially, the minimum reflection loss reached-46.07 dB, and the effective absorption bandwidth can reach 8 GHz at the composite thickness of 1.5 mm. Moreover, compared with CIP, the oxidation resistance of CIP@TiO_(2)showed remarkable improvement. The results revealed that the oxidation starting temperature of CIP@TiO_(2) as about 400℃,whereas the uncoated CIP had an oxidation starting temperature of approximately 250℃. Moreover, the largest oxidation rate temperature of CIP@TiO_(2) increased to around 550℃. This work opens up a novel strategy for the production of high-performance EMW absorbers via structural design.

关键词： carbonyl iron@titanium dioxide electromagnetic-wave absorption impedance matching oxidation resistance

Analytical Models of on-Chip Hardware Trojan Detection Based on Radiated Emission Characteristics

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Chinese Journal of Electronics 2024年第2期33卷 385-392页

作者： Fan ZHANG Dongrong ZHANG qiang REN Aixin CHEN Donglin su School of Electronics and Information Engineering Beihang University Zhongguancun Laboratory The Research Institute for Frontier Science Beihang University

Since many third parties involved in integrated circuit(IC) manufacturing, hardware Trojans malicious implantation have become a threat to the IC industry. Therefore, varieties of reliable hardware Trojan detection methods are needed. Since electromagnetic radiation is an inherent phenomenon of electronic devices, there are significant differences in the electromagnetic radiated characteristics for circuits with different structures and operating states. In this paper, a novel hardware Trojan detection method is proposed, which considers the electromagnetic radiation differences caused by hardware Trojan implantation. Experiments of detecting hardware Trojan in field programmable gate arrays show that the proposed method can effectively distinguish the ICs with Trojan from the ones without Trojan by the radiated emission.

关键词： Electromagnetic radiation Propagation losses Hardware System-on-chip Registers Manufacturing Trojan horses

Facile fabrication of graphene/g-C_(3)N_(4) for electromagnetic wave absorption

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Nano Research 2024年第3期17卷 1687-1698页

作者： qiang su Yunfei He Dongdong Liu Daguang Li Long Xia Xiaoxiao Huang Bo Zhong School of Materials Science and Engineering Harbin Institute of Technology WeihaiWeihai 264209China Weihai Yunshan Technology Co. Ltd.Weihai 264200China State Key Laboratory on Integrated Optoelectronics College of Electronic Science&EngineeringJilin UniversityChangchun 130012China School of Materials Science and Engineering Harbin Institute of TechnologyHarbin 150001China

With the development of the miniaturization of electronic equipment and lightweight weapon equipment,there are new requirements for electromagnetic wave absorption material(EMWAM).EMWAM has outstanding electromagnetic wave absorption properties and lightweight characteristics become an important direction of *** this study,graphene/g-C_(3)N_(4)(GGCN)EMWAM was first synthesized in situ by simple heat treatment,in which the g-C_(3)N_(4) had a porous structure and dispersed on the surface of *** impedance matching of the GGCN was well adjusted by decreasing the dielectric constant and attenuation constant due to the g-C_(3)N_(4) semiconductor property and the graphite-like *** EMW loss mechanism of GGCN was also analyzed by simulating GGCN’s electric field mode distribution and resistance loss power *** analysis result shows that the distribution of g-C_(3)N_(4) among GGCN sheets can produce more polarization effects and relaxation effects by increasing the lamellar ***,the polarization loss of GGCN could be increased successfully by porous g-C_(3)N_(4).Ultimately,the EMW absorption property of GGCN is optimized significantly,and GGCN exhibits excellent EMW absorption *** the thickness is 2 mm,the effective absorption bandwidth(EAB)can reach 4.6 GHz,and when the thickness is 4.5 mm,the minimum reflection loss(RLmin)at 4.56 GHz can reach-34.69 ***,the practical application of EMWAM was studied by radar cross-section(RCS)simulation,showing that GGCN has a good application prospect.

关键词： graphene/g-C_(3)N_(4) impedance matching simulation analysis dielectric loss excellent electromagnetic wave absorption

Plasma metabolites and risk of myocardial infarction:a bidirectional Mendelian randomization study

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Journal of Geriatric Cardiology 2024年第2期21卷 219-231页

作者： Dong-Hua LI qiang WU Jing-Sheng LAN Shuo CHEN You-Yi HUANG Lan-Jin WU Zhi-Qing QIN Ying HUANG Wan-Zhong HUANG Ting ZENG Xin HAO Hua-Bin su qiang su Department of Cardiovascular Medicine Minzu Hospital of Guangxi Zhuang Autonomous RegionGuangxiChina Senior Department of Cardiology the Sixth Medical CenterChinese PLA General HospitalBeijingChina Library of Graduate School Chinese PLA General HospitalBeijingChina Department of Cardiology Jiangbin Hospital of Guangxi Zhuang Autonomous RegionGuangxiChina Health Management Institute the Second Medical CenterChinese PLA General HospitalBeijingChina

BACKGROUND Myocardial infarction(MI)is a critical cardiovascular event with multifaceted etiology,involving several genetic and environmental *** is essential to understand the function of plasma metabolites in the development of MI and unravel its complex *** This study employed a bidirectional Mendelian randomization(MR)approach to investigate the causal relationships between plasma metabolites and MI *** used genetic instruments as proxies for plasma metabolites and MI and conducted MR analyses in both directions to assess the impact of metabolites on MI risk and vice *** addition,the large-scale genome-wide association studies datasets was used to identify genetic variants associated with plasma metabolite(1400 metabolites)and MI(20,917 individuals with MI and 440,906 individuals without MI)*** variance weighted was the primary method for estimating causal *** estimates are expressed as beta coefficients or odds ratio(OR)with 95%*** We identified 14 plasma metabolites associated with the occurrence of MI(P<0.05),among which 8 plasma metabolites[propionylglycine levels(OR=0.922,95%CI:0.881–0.965,P<0.001),gamma-glutamylglycine levels(OR=0.903,95%CI:0.861–0.948,P<0.001),hexadecanedioate(C16-DC)levels(OR=0.941,95%CI:0.911–0.973,P<0.001),pentose acid levels(OR=0.923,95%CI:0.877–0.972,P=0.002),X-24546 levels(OR=0.936,95%CI:0.902–0.971,P<0.001),glycine levels(OR=0.936,95%CI:0.909–0.964,P<0.001),glycine to serine ratio(OR=0.930,95%CI:0.888–0.974,P=0.002),and mannose to trans-4-hydroxyproline ratio(OR=0.912,95%CI:0.869–0.958,P<0.001)]were correlated with a decreased risk of MI,whereas the remaining 6 plasma metabolites[1-palmitoyl-2-arachidonoyl-GPE(16:0/20:4)levels(OR=1.051,95%CI:1.018–1.084,P=0.002),behenoyl dihydrosphingomyelin(d18:0/22:0)levels(OR=1.076,95%CI:1.027–1.128,P=0.002),1-stearoyl-2-docosahexaenoyl-GPE(18:0/22:6)levels(OR=1.067,95%CI:1.027–1.109,P=0.001),alpha-ketobutyrate levels(OR=1.108,95%

关键词： infarction alterations diagnosis