Investigations using the Becke95 correlation functional

Abstract Recently Becke published a new correlation functional which is dependent not only on ρ and ∇ρ but also on the kinetic energy density. Here we report Kohn-Sham calculations using this functional as a pure local DFT functional as well as with exact exchange mixing. We confirm Becke's result that this new functional in combination with the new exact exchange mixing is very promising.

[1]  Axel D. Becke,et al.  Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing , 1996 .

[2]  S. H. Vosko,et al.  Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .

[3]  G. Herzberg,et al.  Molecular Spectra and Molecular Structure , 1992 .

[4]  Krishnan Raghavachari,et al.  Gaussian-2 theory for molecular energies of first- and second-row compounds , 1991 .

[5]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[6]  Nicholas C. Handy,et al.  Analytic Second Derivatives of the Potential Energy Surface , 1993 .

[7]  A. Becke,et al.  Exchange holes in inhomogeneous systems: A coordinate-space model. , 1989, Physical review. A, General physics.

[8]  Michael J. Frisch,et al.  Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets , 1984 .

[9]  J. Pople,et al.  Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions , 1980 .

[10]  S. Huzinaga,et al.  Gaussian‐Type Functions for Polyatomic Systems. II , 1970 .

[11]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[12]  J. Perdew,et al.  Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.

[13]  Wang,et al.  Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.

[14]  Benny G. Johnson,et al.  The performance of a family of density functional methods , 1993 .

[15]  Benny G. Johnson,et al.  Kohn—Sham density-functional theory within a finite basis set , 1992 .

[16]  A. Becke.  Correlation energy of an inhomogeneous electron gas: A coordinate‐space model , 1988 .

[17]  L. Curtiss,et al.  Gaussian‐1 theory: A general procedure for prediction of molecular energies , 1989 .