Titlebook: Density Functional Theory of Molecules, Clusters, and Solids; D. E. Ellis Book 1996 Springer Science+Business Media Dordrecht 1996 catalys

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Nonlocal Density Functionals for Exchange and Correlation: Theory and Applications,on of static nuclei, this theory predicts ground-state bond lengths, bond angles, energies, and electron spin densities that are exact in principle (Section 2). In practice, the density functional for the exchange-correlation energy must be approximated. The local spin density approximation (Section

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The Application of Nonlocal and Self-Consistent Density Functional Theory to Molecular Problems,dient corrected correlation term by Perdew [.. .. .33, 8822(1986)] has been implemented into the LCAO-HFS program by Baerends et al. [.. .. 2, 41(1973)]. An expression for the variational potential corresponding to Becke’s gradient correction has been derived. A detailed analysis is given of the cha

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Density Functional Calculations on Special Clusters,s many techniques for studing the particles that are knocked out of the surface. In a good vacuum most of the particles that are sputtered away are electrically neutral and are individual atoms rather than clusters of atoms. The process of beam bombardment is violent enough, however, that atomic ion

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LDF Electronic Structure of Fullerene Tubules,forts in novel all-carbon materials.. Less than two years ago Iijima. reported the novel synthesis based on the techniques used for fullerene synthesis of substantial quantities of multiple-shell graphitic tubules with diameters of nanometer dimensions. These tubule diameters were more than an order

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Embedded Clusters: A Viable Approach for Surfaces and Impurities,ement of the Crystal Field (CF) model by VanVleck and others . laid the ground work for an atoms-in-solids theory which remains viable until today. Mulliken, among others, realized quite early that a Ligand Field Model which explicitly treats overlap and covalency effects between a central atom and