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关于密度泛函的基础性文章
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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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