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>>

Accelerating Hartree-Fock Self-consistent Field Calculation on C86/DCU Heterogenous Computing Platform: 《Chinese Journal of Chemical Physics》2025年第1期81-94,I0056,共15页Ji Qi Huimin Zhang Dezun Shan Minghui Yang; supported by the National Natural Science Foundation of China(No.22373112 to Ji Qi,No.22373111 and 21921004 to Minghui Yang);GH-fund A(No.202107011790)。; In this study,we investigate the ef-ficacy of a hybrid parallel algo-rithm aiming at enhancing the speed of evaluation of two-electron repulsion integrals(ERI)and Fock matrix generation on the Hygon C86/DCU(deep compu...; 关键词：Quantum chemistry Self-consistent field HARTREE-FOCK Electron repulsion inte-grals Heterogenous parallel computing C86/deep computing unit

Fully relativistic energies,transition properties,and lifetimes of lithium-like germanium: 《Chinese Physics B》2024年第10期52-61,共10页Shuang Li Jing Zhou Liu-Hong Zhu Xiu-Fei Mei Jun Yan; supported by the Research Foundation for Higher Level Talents of West Anhui University(Grant No.WGKQ2021005).; Employing two fully relativistic methods,the multi-reference configuration Dirac-Hartree-Fock(MCDHF)methodand the relativistic many-body perturbation theory(RMBPT)method,we report energies and lifetime values for the ...; 关键词：MULTI-REFERENCE Dirac-Hartree-Fock relativistic many-body perturbation radiative rate lifetime

原子基态能量的高精度Roothaan-Hartree-Fock计算方法: 《上海大学学报（自然科学版）》2024年第4期732-740,共9页李永乐桂雄飞高恒任伟; 国家自然科学基金资助项目(21503130,11674212,12074241,52130204,12311530675);上海市科委基金资助项目(22XD1400900,21JC1402700,21JC1402600)。; 量子力学中的Roothaan-Hartree-Fock(R-H-F)近似计算在原子、分子和材料电子结构计算中具有重要的意义,是其他高精度电子结构计算方法的基础.本工作根据开源网站Basis Set Exchange中丰富的基组资源,利用高斯型基组矩阵元具有解析表达...; 关键词：基组 Roothaan-Hartree-Fock方程基态能量原子

从蛋白质环境引起的实际变化中剖析配体结构的误差: 《上海大学学报（自然科学版）》2024年第2期229-242,共14页乔琳琳李永乐郭聪 BICZYSKO Malgorzata; 国家自然科学基金资助项目(31870738)。; 配体构象应变能(ligand conformational strain energy,LCSE)是计算机辅助药物发现中考虑的一个重要参数.通过量子力学(quantum mechanical,QM)方法对自由态配体和蛋白质口袋中的结合态配体的结构进行计算并比较,可以获得配体构象应变能...; 关键词：蛋白质配体复合物应变能势能面密度泛函 HARTREE-FOCK GFN1-xTB

基于实稳定方法的原子核单粒子共振相对论Hartree-Fock模型被引量：1: 《物理学报》2024年第6期166-175,共10页杨威丁士缘孙保元; 中央高校基本科研业务费专项资金(批准号:lzujbky-2022-sp02,lzujbky-2023-stlt01);国家自然科学基金(批准号:11875152)资助的课题。; 利用坐标空间的实稳定方法,在相对论Hartree-Fock(RHF)理论框架下发展了原子核单粒子共振态结构模型.具体以^(120)Sn的低激发中子共振态为例,探讨了交换项在影响共振能量、宽度以及自旋-轨道劈裂等性质中的作用.相较于一般的相对论平均...; 关键词：单粒子共振态实稳定方法相对论Hartree-Fock理论自旋-轨道劈裂

Benchmarking calculations of excitation energies and transition properties with spectroscopic accuracy of highly charged ions used for the fusion plasma and astrophysical plasma: 《Chinese Physics B》2023年第11期179-193,共15页张春雨王凯司然李金晴宋昌仙吴思捷严碧霜陈重阳; the support from the National Natural Science Foundation of China (Grant Nos. 12074081 and 12104095)。; Atomic radiative data such as excitation energies, transition wavelengths, radiative rates, and level lifetimes with high precision are the essential parameters for the abundance analysis, simulation, and diagnostics ...; 关键词：energy levels transition rates highly charged ions relativistic many-body perturbation theory(RMBPT) multi-configuration Dirac-Hartree-Fock(MCDHF) benchmarking calculations exci-tation energies spectroscopic accuracy

Expanding proton dripline by employing a number of muons: 《Chinese Physics C》2023年第11期78-84,共7页刘朗余永乐; Supported by the Natural Science Foundation of China(11775099)。; Through mean-field calculations,we demonstrate that,in a large Z nucleus binding multiple muons,these heavy leptons localize within a few dozen femtometers of the nucleus.The mutual Coulomb interactions between the mu...; 关键词：proton dripline MUON Coulomb interaction Skyrme-Hartree-Fock

Investigation of the relationship between mirror proton radii and neutron-skin thickness被引量：1: 《Chinese Physics C》2023年第9期95-104,共10页丁梦琦苏平方德清王思敏; Supported by the National Natural Science Foundation of China(11925502,11935001,11961141003,11890714,12147101);the Strategic Priority Research Program of the Chinese Academy of Sciences(XDB34030000);the National Key R&D Program of China(2018YFA0404404)。; Through systematic investigations using the axially deformed solutions of the Skyrme-Hartree-Fock-Bogoliubov equations with 132 sets of Skyrme interaction parameters,it is confirmed that the neutron-skin thickness(Sn)...; 关键词：neutron-skin thickness mirror nuclei Skyrme-Hartree-Fock model equation of state

Systematic study of proton radioactivity half-lives based on the relationship between Skyrme-Hartree-Fock and the macroscopic quantities of nuclear matter: 《Chinese Physics C》2022年第10期156-162,共7页Jun-Hao Cheng Zhen Zhang Xi-Jun Wu Peng-Cheng Chu Xiao-Hua Li; Supported in part by the National Natural Science Foundation of China(12175100);the construct program of the key discipline in Hunan province;the Research Foundation of Education Bureau of Hunan Province,China(18A237);the Natural Science Foundation of Hunan Province;China(2015JJ3103,2015JJ2123);the Innovation Group of Nuclear and Particle Physics in USC。; In this study,we systematically investigate the proton radioactivity half-lives of 33 spherical nuclei based on the relationship between Skyrme parameters and the macroscopic quantities of nuclear matter.Using the two...; 关键词：proton radioactivity SKYRME HARTREE-FOCK macroscopic quantities of nuclear matter

Relativistic Hartree-Fock model and its recent progress on the description of nuclear structure被引量：1: 《Communications in Theoretical Physics》2022年第9期257-274,共18页W H Long J Geng J Liu Z H Wang; Supported by the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDB34000000);the Fundamental Research Funds for the Central Universities(lzujbky-2021-sp41 and lzujbky-2021-sp36); Regarding the stage progress on the relativistic Hartree-Fock(RHF)model achieved recently,we review the extensive developments of the model itself,including the descriptions of axially deformed unstable nuclei and nuc...; 关键词：RHF approach tensor force DEFORMATION unstable nuclei

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