EXCHANGE-CORRELATION

作品数:12被引量:2H指数:1
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相关领域:理学更多>>
相关期刊:《Journal of Modern Physics》《Science China(Information Sciences)》《Science China(Physics,Mechanics & Astronomy)》《Materials Sciences and Applications》更多>>
相关基金:国家自然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安徽省自然科学基金更多>>
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Machine Learning Density Functional Compatible with Dispersion Correction for Non-Covalent Interactions
《Chinese Journal of Chemical Physics》2025年第2期140-148,I0039,共10页Yapeng Zhang Zipeng An JingChun Wang Yao Wang Rui-Xue Xu GuanHua Chen Xiao Zheng 
supported by the National Natural Science Foundation of China(Nos.22393912,22425301,22373091,22173088);the AI for Science Foundation of Fudan University(No.Fudan X24AI023);the Strategic Priority Research Program of the Chinese Academy of Sciences(No.XDB0450101).
Machine learning(ML)has demon-strated significant potential in en-hancing the predictive capabilities of density functional theory methods.In this study,we develop an ML model for correcting B3LYP-D,a density function...
关键词:Density functional theory Exchange-correlation functional Machine learning 
Effect of Exchange-Correlation Functional on the Structural, Mechanical, and Optoelectronic Properties of Orthorhombic RbSrBr3 Perovskite
《Materials Sciences and Applications》2024年第6期137-154,共18页Fatema Najrin Rabeya Bakar Sarna Md. Alamin Sarker Budrun Neher Md. Mahbubur Rahman Bhuiyan Farid Ahmed 
In the present study, the effect of the exchange-correlation functional on the structural, mechanical, and optoelectronic properties of orthorhombic RbSrBr3 perovskite has been investigated using various functionals i...
关键词:Density Functional Theory Mechanical Properties PHOTODETECTOR DUCTILITY Anisotropic Factor 
Exchange-Correlation Functional Comparison of Electronic Energies in Atoms Using a Grid Basis
《Journal of Applied Mathematics and Physics》2022年第11期3392-3407,共16页Anthony D. Ryan Andres Gama Frank Felerski William D. Parker 
Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies prov...
关键词:Density Functional Theory Hartree-Fock Theory Electronic Energies Exchange-Correlation Potential Exchange and Correlation Functional Ionization Energy 
Understanding the Effect of the Exchange-Correlation Functionals on Methane and Ethane Formation over Ruthenium Catalysts
《Chinese Journal of Chemical Physics》2022年第4期619-628,I0017-I0037,I0149,共32页Chen Chen Minzhen Jian Jin-Xun Liu Wei-Xue Li 
This work was supported by the Key Technologies R&D Program of China(No.2018YFA0208603);the National Natural Science Foundation of China(No.22172150 and No.91945302);the Chinese Academy of Sciences Key Project(QYZDJ-SSW-SLH054);the Start-up Funds of University of Science and Technology of China(No.KY2060000171);the National Natural Science Foundation of Anhui province(No.2108085QB62);USTC Research Funds of the Double First-Class Initiative(No.YD2060002012);K.C.Wong Education(No.GJTD-2020-15);highPerformance Computational Resources provided by the University of Science and Technology of China(http://scc.ustc.edu.cn)and Hefei Advanced Computing center.
Density functional theory(DFT)has been established as a powerful research tool for heterogeneous catalysis research in obtaining key thermodynamic and/or kinetic parameters like adsorption energies,enthalpies of react...
关键词:Density functional exchange-correlation approximation Adsorption energy Reaction energy Activation barriers Structural sensitivity 
Phenomena in Polarized Disperse Systems Caused by Exchange-Correlation Interaction between Particles
《Journal of Applied Mathematics and Physics》2020年第7期1304-1317,共14页Vladimir F. Kharlamov 
We have studied the self-consistent states of nano- and micro-particle polarized powders and structures consisting of parallel particle chains and have determined conditions under which the static dielectric permittiv...
关键词:NANOSTRUCTURES Negative Static Dielectric Permittivity Ohmic Losses Spontaneous Polarization AEROSOLS 
The Influence of the Exchange-Correlation Functional on the Non-Interacting Kinetic Energy and Its Implications for Orbital-Free Density Functional Approximations
《物理化学学报》2018年第6期650-655,共6页FINZEL Kati BULTINCK Patrick 
The project was supported by the Fund for Scientific Research in Flanders (FWO-Vlaanderen) for Research Grant G021115N.
In this work it is shown that the kinetic energy and the exchange-correlation energy are mutual dependent on each other.This aspect is first derived in an orbital-free context.It is shown that the total Fermi potentia...
关键词:The Influence of the EXCHANGE-CORRELATION FUNCTIONAL the Non-Interacting Kinetic Energy Density FUNCTIONAL APPROXIMATIONS 
Extended Koopmans’ Approximation for CASDFT Exchange-Correlation Functional
《Journal of Applied Mathematics and Physics》2018年第6期1242-1246,共5页Sergey Gusarov Yurii Dmitriev 
A new density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans’ approximation is discussed. Recently, the number of generalizations of...
关键词:DFT CASSCF CASDFT Double COUNTING Multiconfigurational 
Scaling correction approaches for reducing delocalization error in density functional approximations被引量:2
《Science China(Information Sciences)》2015年第12期1825-1844,共20页Xiao Zheng Chen Li Dadi Zhang Weitao Yang 
supported by the National Natural Science Foundation of China(21233007;21573202;21322305);the Strategic Priority Research Program(B)of the Chinese Academy of Sciences(XDB01020000);the Fundamental Research Funds for the Central Universities(2030020028);the National Science Foundation(CHE-1362927)
Delocalization error associated with the presently used density functional approximations is one of the main sources of errors which plague density functional theory calculations. In this paper, we give a comprehensiv...
关键词:density functional theory scaling correction approach exchange-correlation functional density functional approximations 
Total energy equation leading to exchange-correlation functional
《Science China(Physics,Mechanics & Astronomy)》2015年第5期93-98,共6页LIU Feng WANG TzuChiang 
supported by the National High Technology Research and Development Program of China(Grants Nos.2014CB920903 and 2011CBA00100);the National Natural Science Foundation of China(Grant Nos.11021262,107212303,10372107,11174337 and 11225418);the National Basic Research Program of China(Grants No.2012CB937500);the Specialized Research Fund for the Doctoral Program of Higher Education of China(Grants No.20121101110046)
By solving the total energy equation, we obtain the formula of exchange-correlation functional for the first time. This functional is usually determined by fitting experimental data or the numerical results of models....
关键词:Density-functional theory exchange-correlation functional bulk modulus band structure ALUMINUM silicon 
Use of Quantum Trajectories in Computational Molecular Bioscience
《Computational Molecular Bioscience》2014年第1期25-27,共3页Burke Ritchie 
A spin-dependent quantum trajectory methodology is outlined which achieves electron exchangecorrelation on an ab initio basis. The methodology is intended to give workers in electronic structure the same computational...
关键词:Quantum TRAJECTORY EXCHANGE-CORRELATION PAULI EXCLUSION PRINCIPLE 
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