云南高校图书馆联盟文献共享服务平台- HARTREE-FOCK

HARTREE-FOCK: 作品数：130被引量：150H指数：7; 导出分析报告; 相关领域：理学更多>>; 相关作者：许甫荣姜旻昊宁传刚任雪光邓景康更多>>; 相关机构：中国科学院北京大学兰州大学吉林大学更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金国家重点基础研究发展计划国家教育部博士点基金国防科技重点实验室基金更多>>

基于GPU的Hartree-Fock与密度泛函算法及程序被引量：1: 《化学学报》2021年第5期653-657,共5页王岩田英齐金钟索兵兵; 国家重点研发计划(No.2017YFB0203404);国家自然科学基金(No.21873077)资助.; 基于图形处理单元(GPU)的算法和程序为解决量子化学中的计算瓶颈开辟了道路.作者设计了基于GPU的量子化学算法和程序,实现了Hartree-Fock方法和密度泛函理论中双电子排斥积分计算、Fock矩阵构造以及交换相关泛函的计算.由于计算内核使用...; 关键词：图形处理单元 OPENCL Hatree-Fock 密度泛函理论直接自洽场计算

Isotope shift of the 2s^(2)S_(1/2)→ 2p^(2)P_(1/2,3/2) transitions of Li-like Ca ions: 《Chinese Physics B》2021年第4期206-210,共5页Denghong Zhang Fangjun Zhang Xiaobin Ding Chenzhong Dong; Project supported by the National Natural Science Foundation of China(Grant No.11864036);the Funds for Creative Research Groups of Gansu Province,China(Grant No.20JR5RA541)。; The mass-and field-shift parameters of the two 2s^(2)S_(1/2)→ 2p^(2)P_(1/2,3/2) transitions in the Li-like Ca ions are calculated by using multi-configuration Dirac-Hartree-Fock(MCDHF) and the relativistic configurat...; 关键词：isotope shift multi-configuration Dirac-Hartree-Fock(MCDHF) mass shift field shift

双原子分子激发态势能的自旋相关局域Hartree-Fock密度泛函理论方法: 《原子与分子物理学报》2020年第6期845-857,共13页周忠源; 基于自旋相关局域Hartree-Fock(SLHF)势函数,本文提出了一种计算双原子分子激发态势能的密度泛函理论(DFT)方法,并将该方法应用于H+2和H2的激发态势能曲线的计算.在只考虑交换能的情况下,本文的DFT计算结果与文献中精确方法和Hartree-Fo...; 关键词：密度泛函理论方法自旋相关的局域Hartree-Fock势泛函交换势势能曲线

Theoretical Calculation on Isotope Shifts of N(I): 《Chinese Journal of Chemical Physics》2020年第6期686-690,I0002,共6页Yan Zhang Qing-ning Lin Tao Yang Jian-ping Yin Hai-ling Wang; supported by the National Natural Science Foundation of China(No.11674096,No.11874151,and No.11834003);Shanghai Pujiang Talents Plan(No.18PJ1403100).; The special mass shift coefficient and field parameter factor of four multiples,3s^4P→3p4P°,3s^4P→3p^4D°,3s^2D→5p^2D°,and 3s^2P→3p^2P°,of ^14N and ^15N were studied using the multi-configuration Dirac-Hartree-...; 关键词：Multi-configuration Dirac-Hartree-Fock Relativistic configuration interaction Isotope shifts Specific mass shifts

基于第一性原理的固氦零点振动能的量子理论计算被引量：6: 《原子与分子物理学报》2016年第6期1100-1106,共7页郑兴荣李高清贾利平孟军霞李杨; 陇东学院青年科技创新项目基金(XYZK1501);国家自然科学基金(11565018); 基于第一性原理,运用原子团簇理论和Hartree-Fock Self-Consistent-Field从头算法计算了高压固氦hcp结构在平衡位置r=1.75-2.6附近的原子相互作用能,并使用1stOpt软件拟合出固氦的零点振动频率,得到零点振动能、Gruneisen系数及零点...; 关键词：固氦 HARTREE-FOCK Self-Consistent-Field从头算法 1stOpt软件零点振动能零点振动频率 Gruneisen系数零点振动压强

Simulation of 5-Fluorouracil Intercalated into Montmorillonite Using Spartan ’14: Molecular Mechanics, PM3, and Hartree-Fock: 《Open Journal of Physical Chemistry》2015年第3期49-55,共7页John H. Summerfield; Molecular mechanics calculations, based on equations such as the one below, are used to investigate a colorectal cancer drug, 5-fluorouracil, intercalated into a clay, montmorillonite. This combination is currently be...; 关键词：Quantum Chemistry Clays SPARTAN ’14

The Fourier space restricted Hartree-Fock method for the electronic structure calculation of linear poly(tetrafluoroethylene): 《Science China Chemistry》2014年第10期1355-1362,共8页FRIPIAT Joseph G. HARRIS Frank E.; FEH was supported by U.S.National Science Foundation Grant PHY-0601758;Part of this research has been funded by BELSPO(IAP P7/05 network"Functional Supramolecular Systems");The calculations were performed on the computing facilities of the Consortium deséquipements de Calcul Intensif(CéCI),in particular those of the Plateforme Technologique de Calcul Intensif(PTCI)installed in the University of Namur,for which we gratefully acknowledge financial support of the FNRS-FRFC(Conventions No.2.4.617.07.F and 2.5020.11);the University of Namur; Building on the pioneering work of Jean-Marie Andre and working in the laboratory he founded, the authors have developed a code called FT-1D to make Hartree-Fock electronic structure computations for stereoregular pol...; 关键词：poly（tetrafluoroethylene） band structure Fourier-space Hartree-Fock lattice sum Ewaid

Quantum Field Theory of Graphene with Dynamical Partial Symmetry Breaking: 《Journal of Modern Physics》2014年第10期984-994,共11页Halina V. Grushevskaya George Krylov; The quantum field theory approach has been proposed for the description of graphene electronic properties. It generalizes massless Dirac fermion model and is based on the Dirac-Hartree-Fock self-consistent field appro...; 关键词：GRAPHENE Asymmetric CHARGED Carriers Dirac-Hartree-Fock SELF-CONSISTENT Field Approximation

Ab initio simulation of the sum-frequency generation response of optically active liquids in the presence of a dc electric field —determination of the absolute molecular configuration: 《Science China Chemistry》2014年第10期1405-1408,共4页CHAMPAGNE Benot QUINET Olivier; The calculations were performed on the computing facilities of the Consortium deséquipements de Calcul Intensif(CéCI),in particular those of the Plateforme Technologique de Calcul Intensif(PTCI)installed in the University of Namur,for which we gratefully acknowledge financial support of the FNRS-FRFC(2.4.617.07.F,2.5020.11); Quantum chemical computations have been performed to evaluate the first and second hyperpolarizability quantities of the interference term, linear in the external static electric field, that appear in the electric fie...; 关键词：second and third hyperpolarizabilities chirality nonlinear optics time-dependent Hartree-Fock

Efect of Tensor Force on the Halo Structure of ^(29)Ne and ^(31)Ne: 《Communications in Theoretical Physics》2014年第1期101-105,共5页邱晨周先荣; Supported by National Natural Science Foundation of China under Grant Nos.10975116 and 11275160; The structure of Ne isotopes has been investigated by using deformed Skyrme-Hartree-Fock （SHF） method and BCS approximation. Especially the effect of tensor force on the halo structure of 29Ne and 31Ne is discussed....; 关键词：tensor force halo structure Skyrme-Hartree-Fock

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