HARTREE-FOCK

作品数：130被引量：150H指数：7
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相关机构：中国科学院北京大学兰州大学吉林大学更多>>
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Study of the reactivity of radical-molecular addition reaction using density functional theory
《Chinese Science Bulletin》2001年第6期480-482,共3页WANG Guichang SHANG Zhenfeng YANG Zuoyin PAN Yinming CAI Zunsheng ZHAO Xuezhuang LI Yongwang SUN Yuhan ZHONG Bing 
the Foundation of State Key Laboratory of Coal Conversion.
The reactivity of radical-molecular addition reaction was studied in terms of density-functional theory (DFT) and Hartree-Fock theory (HFT). It was found that the DFT method can give more accurate estimated result tha...
关键词：addition reaction rate CONSTANT density-functional THEORY Hartree-Fock-theory. 
Hartree-Fock quantum Monte Carlo method
《Chinese Science Bulletin》1997年第13期1090-1093,共4页Huang, HX Xie, QJ Cao, ZX Liu, SB 
QUANTUM Monte Carlo (QMC) approach has already been successfully utilized in quantumchemistry. However, QMC algorithm brings statistical errors that are sharply increasedas the investigated system is enlarged. We prop...
关键词：HARTREE-FOCK QUANTUM MONTE Carlo method LOCAL energy STATISTICAL error. 
HARTREE-FOCK GREEN MATRIX SCF METHOD FOR THE STUDY OF ASYMMETRIC LOCAL PERTURBATION IN INFINITE LITHIUM CHAIN
《Chinese Science Bulletin》1991年第3期224-229,共6页陈润生 李晓春 倪向善 
It is very important to analyse in theory the effect of local impurity on the electronic structure and energy spectrum of periodic polymers. Since the Koster-Slater model was generalized and further developed by Calla...
关键词：energy band LOCAL PERTURBATION Green matrix. 
ab initio UNRESTRICTED-HARTREE-FOCK STUDIES OF MAGNETIC POLYMERS
《Chinese Science Bulletin》1990年第21期1796-1800,共5页李加波 唐敖庆 
Project supported by the National Natural Science Foundation of China.
The calculation of the electronic structures of magnetic crystals by means of RHF band theory of closed shell systems is affected to a large extent by the correlation error. There is consequently a need for methods wh...
关键词：UHFCO METHOD FERROMAGNETISM polymer. 
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