FUNCTIONALS

作品数：49被引量：69H指数：5
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相关领域：理学更多>>
相关作者：吴在德祝同江梁汲廷李君湘更多>>
相关机构：中山大学天津大学北京理工大学更多>>
相关期刊：《Journal of Beijing Institute of Technology》《Modeling and Numerical Simulation of Material Science》《Science Bulletin》《Science China Mathematics》更多>>
相关基金：国家自然科学基金中国博士后科学基金国家教育部博士点基金国家重点基础研究发展计划更多>>
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Compactness of Extremals for Trudinger-Moser Functionals on the Unit Ball in R^(2)
《Acta Mathematica Sinica,English Series》2024年第11期2840-2854,共15页Wei Wei SHAN Xiao Meng LI 
Supported by the National Natural Science Foundation of China(Grant No.12201234);the Natural Science Foundation of Anhui Province of China(Grant No.2008085MA07)。
Let B be a unit ball in R^(2),W_(0)^(1,2)(B)be the standard Sobolev space.For anyϵ>0,de Figueiredo,doÓ,dos Santons,Yang and Zhu proved the existence of extremals of a Trudinger-Moser inequality in the unit ball.Preci...
关键词：Trudinger-Moser inequality extremal function blow-up analysis COMPACTNESS 
Deciphering TADF Mechanisms in Metal-Free Organic Emitters BrA-HBI:Utilizing Optimally Tuned Range-Separated Functionals for Insight
《Chinese Physics Letters》2024年第9期28-37,共10页Chunyue Yu Hang Yin Jie Guo Wentian Zhang Ying Shi 
supported by the National Natural Science Foundation of China(Grant No.12174149)。
Metal-free organic emitters,characterized by their thermally activated delayed fluorescence(TADF)properties,offer considerable promise for the creation of highly efficient organic light-emitting diodes(OLEDs).Recently...
关键词：optimal finding SEPARATED 
Avoiding the Use of Lagrange Multipliers. II. Constrained Extrema of Functionals and the Evaluation of Constrained Derivatives
《Journal of Applied Mathematics and Physics》2024年第8期2764-2788,共25页David S. Corti Ricardo Fariello 
A method for determining the extrema of a real-valued and differentiable function for which its dependent variables are subject to constraints and that avoided the use of Lagrange multipliers was previously presented ...
关键词：Constrained Extrema Functional Derivatives Projection Matrices 
Automated all-functionals infrared and Raman spectra
《npj Computational Materials》2024年第1期2679-2690,共12页Lorenzo Bastonero Nicola Marzari 
support by the NCCR MARVEL,a National Centre of Competence in Research,funded by the Swiss National Science Foundation(grant number 205602).
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories,thanks to their fast and non-destructive nature able to capture materials’features as spectroscopic fingerprints....
关键词：FUNCTIONALS ENTHALPY TENSOR 
Range-separated hybrid functionals for accurate prediction of band gaps of extended systems
《npj Computational Materials》2023年第1期1237-1245,共9页Jing Yang Stefano Falletta Alfredo Pasquarello 
This work is supported by Grant No.200020-152799 of the Swiss National Science Foundation(SNSF);The calculations were performed at the Swiss National Super-computing Center(CSCS)under project s1122 and at SCITAS-EPFL.
In this work,we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performanc...
关键词：SEPARATED FUNCTIONALS EXCHANGE 
Assessing Density Functionals for Describing Methane Dissociative Chemisorption on Pt(110)-(2×1)Surface被引量：1
《Chinese Journal of Chemical Physics》2021年第6期883-895,I0004,共14页Fenfei Wei Egidius W.F.Smeets Johannes Voss Geert-Jan Kroes Sen Lin Hua Guo 
financial support from the National Natural Science Foundation of China(No.21973013 and No.21673040);the National Natural Science Foundation of Fujian Province,China(No.2020J02025);the“Chuying Program”for the Top Young Talents of Fujian Province;supported financially through a NWO/CW TOP grant(No.715.017.001);by a grant of supercomputer time from NWO Exacte en Natuurwetenschappen(NWO-ENW,No.2019.015);the National Science Foundation(No.CHE1951328)。
In this work,we explore the suitability of several density functionals with the generalized gradient approximation(GGA)and beyond for describing the dissociative chemisorption of methane on the reconstructed Pt(110)-(...
关键词：FUNCTIONALS METHANE DISSOCIATION Pt(110)-(2×1) 
Comparative first-principles study of elastic constants of covalent and ionic materials with LDA,GGA,and meta-GGA functionals and the prediction of mechanical hardness被引量：2
《Science China(Technological Sciences)》2021年第12期2755-2761,共7页XING WanDong MENG FanYan NING JinLiang SUN JianWei YU Rong 
the National Natural Science Foundation of China(Grant Nos.51788104,51871021 and 51525102);the Fundamental Research Funds for the Central Universities(Grant No.FRF-BD-19-017A)。
Accurate prediction of single-crystal elastic constants is critical for materials design and for understanding phase transition and elastic interactions in materials.In this work,the accuracy of elastic constants calc...
关键词：hardness indicator elastic constants stiffness of softest eigenmode superhard materials 
Estimation of partial derivative functionals with application to human mortality data analysis被引量：1
《Science China Mathematics》2021年第9期2117-2140,共24页Tao Zhang Zhaohai Li Aiyi Liu Qingzhao Zhang 
supported by National Natural Science Foundation of China(Grant Nos.11861014,11561006 and 11971404);Natural Science Foundation of Guangxi Province(Grant No.2018GXNSFAA281145);Humanity and Social Science Youth Foundation of Ministry of Education of China(Grant No.19YJC910010);the Intramural Research Program of the Eunice Kennedy Shriver National Institute of Child Health and Human Development,National Institutes of Health,USA。
To better describe and understand the time dynamics in functional data analysis,it is often desirable to recover the partial derivatives of the random surface.A novel approach is proposed based on marginal functional ...
关键词：bivariate functional data functional principal component analysis MORTALITY partial derivatives 
A Kind of Equivalence of Three Nonlinear Scalarization Functions in Vector Optimization
《Journal of Systems Science & Complexity》2021年第2期692-705,共14页LI Fei YANG Xinmin 
the National Natural Science Foundation of China under Grant Nos.11601248,11431004,11971084。
In this paper,by the notions of base functionals and augmented dual cones,the authors indicate firstly that the norms,Gerstewitz functionals and oriented distance functions have common characteristics with base functi...
关键词：Base functionals Gerstewitz functionals norms oriented distance functions vector optimization 
Moments of integral-type downward functionals for single death processes被引量：1
《Frontiers of Mathematics in China》2020年第4期749-768,共20页Jing WANG Yuhui ZHANG 
This work was supported by the National Natural Science Foundation of China(Grant Nos.11571043,11771047,11871008).
We get an explicit and recursive representation for high order moments of integral-type downward functionals for single death processes.Meanwhile,main results are applied to more general integral-type downward functio...
关键词：Single death process integral-type functional MOMENT 
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