References
- Andersen , O. K. 1975 . Linear methods in band theory . Phys. Rev. B , 12 : 3060
- Singh , D. J. 1994 . Planewaves, Pseudopotentials and the LAPW method , Boston, Dordrecht, London : Kluwer Academic Publishers .
- Hohenberg , P. and Kohn , W. 1964 . Inhomogeneous electron gas . Phys. Rev. , 136 : 864
- Kohn , W. and Sham , L. J. 1965 . Self-consistent equations including exchange and correlation effects . Phys. Rev. , 140 : 1133
- Lundqvist , S. and March , N. H. 1983 . Theory of the inhomogeneous electron Gas , New York : Plenum .
- Jones , R. O. and Gunnarsson , O. 1989 . The density functional formalism, its applications and prospects . Rev. Mod. Phys. , 61 : 689
- Jansen , H. J. F. and Freeman , A. J. 1984 . Total-energy full-potential linearized augmented-plane-wave method for bulk solids: Electronic and structural properties of tungsten . Phys. Rev. B , 30 : 561
- Mattheiss , L. F. and Hamman , D. R. 1986 . Linear augmented-plane-wave calculation of the structural properties of bulk Cr, Mo and W . Phys. Rev. B , 33 : 823
- Jepsen , O. , Andersen , O. K. and Mackintosh , A. R. 1975 . Electronic structure of hep transition metals . Phys. Rev. B , 12 : 3084
- Weinert , M. , Wimmer , E. and Freeman , A. J. 1982 . Total-energy all-electron density functional method for bulk solids and surfaces . Phys. Rev. B , 26 : 4571
- Singh , D. , Yu , R. and Krakauer , H. 1990 . All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method . Phys. Rev. B , 43 : 6411
- Car , R. and Parrinello , M. 1985 . Unified approach for molecular dynamics and density-functional theory . Phys. Rev. Lett. , 55 : 2471
- Payne , M. C. , Teter , M. P. , Allan , D. C. , Arias , T. A. and Joannopoulos , J. D. 1992 . Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients . Rev. Mod. Phys. , 64 : 1045
- Bylander , D. M. , Kleinmann , Leonard and Lee , Seongbok . 1990 . Self-consistent calculations of the energy bands and bonding properties of B12C3 . Phys. Rev. B , 42 : 1394
- Wood , D. M. and Zunger , Alex . 1985 . A new method for diagonalising large matrices . J. Phys. A , 18 : 1343
- Pulay , P. 1980 . Convergence acceleration of iterative sequences. The case of SCF iteration . Chem. Phys. Lett. , 73 : 393
- Pulay , P. 1982 . Improved SCF convergence acceleration . J. Comp. Chem. , 3 : 556
- Luis , José , Martins , Marvin , L. and Cohen . 1987 . Diagonalization of large matrices in pseudopotential band-structure calculations: Dual-space formalism . Phys. Rev. B , 37 : 6134
- Goedecker , S. and Maschke , K. 1990 . Alternative approach to separable first-principles pseudopotentials . Phys. Rev. B , 42 : 8858
- Goedecker , S. and Maschke , K. 1991 . Operator approach in the linearized augmented-plane-wave method: Efficient electronic-structure calculations including forces . Phys. Rev. B , 45 : 1597
- MacDonald , A. H. , Pickett , W. E. and Koelling , D. D. 1980 . A linearized relativistic augmented-plane-wave method utilizing approximate pure spin basis functions . J. Phys. C , 13 : 2675
- Press , W. H. , Teukolsky , S. A. , Vetterling , W. T. and Flannery , B. P. 1992 . Numerical recipes in FORTRAN: the art of scientific computing , New York : Cambridge University press .
- Tassone , F. , Mauri , F. and Car , R. 1994 . Acceleration scheme for ab initio molecular-dynamics simulations and electronic-structure calculations . Phys. Rev. B , 50 ( 10 ) : 561
- Singh , D. , Krakauer , Henry and Wang , C. S. 1986 . Accelerating the convergence of self-consistent linearized augmented-plane-wave calculations . Phys. Rev. B , 34 : 8391
- Vosko , S. H. , Wilk , L. and Nusair , M. 1980 . Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis . Can. J. Phys. , 58 : 1200
- Baykara , N. A. , McMaster , B. N. and Salahub , D. R. 1984 . LCAO local-spin-density and Xα calculations for Cr2 and Mo2 . Mol. Phys. , 52 : 891
- Kitaura , K. , Satoko , C. and Morokuma , K. 1979 . Total energies of molecules with the local density functional approximation and Gaussian basis sets . Chem. Phys. Lett. , 65 : 206
- Gunnarsson , O. , Harris , J. and Jones , R. O. 1977 . Density functional theory and molecular bonding I. First-row diatomic molecules . J. Chem. Phys. , 67 : 3970
- Herzberg , G. 1950 . Electronic spectra of polyatomic molecules , Princeton : Van Nostrand .
- Morse , M. D. 1986 . Clusters of transition-metal atoms . Chem. Rev. , 86 : 1049