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suhang

银虫 (小有名气)


[资源] 关于密度泛函的基础性文章

A new mixing of Hartree–Fock and local density-functional theories

On the parameterization of the local correlation functional_What is Becke-3-LYP

On the parameterization of the local correlation functional. What is Becke-3-LYP

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters_The mPW and mPW1PW models

Adiabatic Connection for Kinetics

Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing

Density-functional thermochemistry. III. The role of exact exchange

Density-functional thermochemistry. II. The effect of the Perdew–Wang generalized-gradient correlation correction

Density-functional thermochemistry. I. The effect of the exchange-only gradient correction

Density-functional exchange-energy approximation with correct asymptotic behavior

Density-functional approximation for the correlation energy o the inhomogeneous electron gas

Calculations of Isotropic Hyperfine Coupling Constants of Organic Radicals. An Evaluation of Semiempirical, Hartree-Fock, and Density Functional Methods

[ Last edited by fenghbu on 2007-10-2 at 15:10 ]
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3楼2007-10-02 16:09:22
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这个还不错
呵呵
2楼2007-09-30 11:37:01
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zongyan

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★★★ 三星级,支持鼓励

学习DFT已经很长时间了,可还是不懂。
谢谢资料!
6楼2007-10-05 08:18:07
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zirconia

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★★★★★ 五星级,优秀推荐

Density-functional thermochemistry. I. The effect of the exchange-only gradient correction
在哪?
7楼2007-10-05 08:27:16
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