Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing
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[1] Davidson,et al. Ground-state correlation energies for atomic ions with 3 to 18 electrons. , 1993, Physical review. A, Atomic, molecular, and optical physics.
[2] Axel D. Becke,et al. Numerical solution of Schrödinger’s equation in polyatomic molecules , 1990 .
[3] J. Perdew,et al. Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation. , 1986, Physical review. B, Condensed matter.
[4] H. Stoll,et al. Correlation energies in the spin-density functional formalism , 1980 .
[5] J. Perdew. Local density and gradient-corrected functionals for short-range correlation: Antiparallel-spin and non-RPA contributions , 1993 .
[6] A. Becke. A New Mixing of Hartree-Fock and Local Density-Functional Theories , 1993 .
[7] J. Perdew,et al. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.
[8] Parr,et al. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.
[9] Krishnan Raghavachari,et al. Gaussian‐1 theory of molecular energies for second‐row compounds , 1990 .
[10] A. Becke. Thermochemical tests of a kinetic-energy dependent exchange-correlation approximation , 1994 .
[11] R. Colle,et al. A general method for approximating the electronic correlation energy in molecules and solids , 1983 .
[12] D R Yarkony,et al. Modern electronic structure theory , 1995 .
[13] R. Mcweeny,et al. Methods Of Molecular Quantum Mechanics , 1969 .
[14] Axel D. Becke,et al. Density-functional thermochemistry. I. The effect of the exchange-only gradient correction , 1992 .
[15] A. Becke. Correlation energy of an inhomogeneous electron gas: A coordinate‐space model , 1988 .
[16] J. Baker,et al. A study of some organic reactions using density functional theory , 1995 .
[17] R O Jones,et al. The surface energy of a bounded electron gas , 1974 .
[18] J. Dobson. Alternative expressions for the Fermi hole curvature , 1993 .
[19] Vincenzo Barone,et al. Inclusion of Hartree-Fock exchange in the density functional approach. Benchmark computations for diatomic molecules containing H, B, C, N, O, and F atoms , 1994 .
[20] A. Becke. Density-functional thermochemistry. II: The effect of the Perdew-Wang generalized-gradient correlation correction , 1992 .
[21] Jackson,et al. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.
[22] Wang,et al. Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.
[23] Axel D. Becke,et al. Density Functional Calculations of Molecular Bond Energies , 1986 .
[24] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[25] Marvin L. Cohen,et al. Electronic structure of solids , 1984 .
[26] John P. Perdew,et al. Density functionals for exchange and correlation energies: Exact conditions and comparison of approximations , 1994 .