A density functional elongation method for the theoretical synthesis of aperiodic polymers

The elongation method, a theoretical tool to synthesize the electronic states of polymers, is applied within the framework of the density functional approach and using a linear combination of Gaussian-type orbitals. In this treatment, the wave function of a cluster is localized and the interaction with an attacking monomer is self-consistently calculated according to the Kohn–Sham equation. The reliability and the applicability of our treatment are examined by the application to a random hydrogen molecule cluster, comparing the results with those obtained by the usual diagonalization method for the whole system. The results show that this treatment efficiently provides the electronic states of the end part of aperiodic polymers. © 1994 John Wiley & Sons, Inc.

[1]  A. Imamura,et al.  Local density of states of aperiodic polymers using the localized orbitals from an ab initio elongation method , 1992 .

[2]  D. Salahub,et al.  New algorithm for the optimization of geometries in local density functional theory , 1990 .

[3]  J. Connolly,et al.  On first‐row diatomic molecules and local density models , 1979 .

[4]  Ronald H. Felton,et al.  A new computational approach to Slater’s SCF–Xα equation , 1975 .

[5]  J. Ladik,et al.  Electronic structure of aperiodic polymers. I. The average-matrix method and the effect of a cluster of impurities on the band structure of a periodic system , 1976 .

[6]  Yuriko Aoki,et al.  A theoretical synthesis of polymers by using uniform localization of molecular orbitals: Proposal of an elongation method , 1991 .

[7]  K.S Nagaraja,et al.  On the application of Luke's weight coefficients for evaluating the linearized rayleigh problem in a rarefied gas flow , 1969 .

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

[9]  John R. Sabin,et al.  On some approximations in applications of Xα theory , 1979 .

[10]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[11]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[12]  Evert Jan Baerends,et al.  Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure , 1973 .

[13]  A. K. Bakhshi,et al.  On the electronic structure and conduction properties of aperiodic DNA and proteins. I. Strategy and methods of investigations , 1986 .

[14]  J. Ladik.  Ab initio self-consistent-field method using linear combinations of atomic orbitals for the calculation of surface states of three-dimensional crystals , 1978 .

[15]  A. Becke.  A multicenter numerical integration scheme for polyatomic molecules , 1988 .