Local density functional method

Haberlen, O.D. and Rdsch, N. (1992) A scalar-relativistic extension of the linear combination of Gaussian-type orbitals local density functional method application to AuFl, AuCl and Au2. Chemical Physics Letters, 199, 491-496. 

In this manner local density functional methods can be thought of as a Hartree-Fock-like theory with a different potential. 

Saba Mattar came to the University of New Brunswick in 1986. His research program is split between experimental and theoretical studies of the electronic structures and bonding in clusters and organometallic intermediates. Several experimental techniques are used to study matrix-isolated transient species, and the results are interpreted with the assistance of multireference Cl calculations.148 He also uses local density functional methods.149... 

The quantum-mechanical description of minerals containing transition metals is at a less advanced stage. The accuracy of simple Hartree-Fock-Roothaan methods has not been fully determined for such systems. Local-density-functional methods have been successful for calculating the structural properties of high-symmetry materials, but excitation energies are still poorly reproduced. Local-density-functional cluster calculations have so far been restricted mostly to model potentials (e.g., muffin-tin potentials) so that their full power has not been utilized. We need to determine the accuracy and efficiency of Hartree-Fock-Roothaan (or Har-... 

The band gap decreases on going from the unsubstituted polysilane to the dimethyl-substituted polysilane from 3.52 to 2.64 eV, in line with previous semiempirical studies 11, 12), Local-density functional methods typically underestimate the band gap in insulators and semiconductors by 30-50% (20). For poly(dimethylsilane), with an experimentally indicated gap... 

Kama and A. T. Yeates, Eds., American Chemical Society, Washington, DC, 1996, pp. 164-173. A Combined Hartree-Fock and Local-Density-Functional Method to Calculate Linear and Nonlinear Optical Properties of Molecules. 

The Fock-like equation above can thus be solved iteratively leading to self-consistency if the functional E p) is known. Several approximations have been used in the literature for E (see Parr and Yang 1989). In the local-density functional method, E is approximated as... 

Mintmire, J. W., Sabin, J. R., 8c Trickey, S. B. (1982). Local-density-functional methods in two-dimensionally periodic systems. Hydrogen and beryllium monolayers. Physical Review B, 26, 1743. 

J.W. Mintmire, J.R. Sabin, S.B. Trickey, Local density functional methods in 2-dimen-sionaUy periodic systems— hydrogen and beryllium monolayers, Phys. Rev. B 26, 1743, 1982. 

The two relativistic four-component methods most widely used in calculations of superheavy elements are the no-(virtual)pair DF (Coulomb-Breit) coupled cluster technique (RCC) of Eliav, Kaldor, and Ishikawa for atoms (equation 3), and the Dirac-Slater discrete variational method (DS/DVM) by Fricke for atoms and molecules. " Fricke s DS/DVM code uses the Dirac equation (3) approximated by a Slater exchange potential (DFS), numerical relativistic atomic DS wavefunctions, and finite extension of the nuclei. DFS calculations for the superheavy elements from Z = 100 to Z = 173 have been tabulated by Fricke and Soff. A review on various local density functional methods applied in superheavy chemistry has been given by Pershina. ... 

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