Research Catalog

Title

New methods for modelling processes within solids and at their surfaces / edited by C.R.A. Catlow, A.M. Stoneham, and John Meurig Thomas.

Publication

London : Royal Society ; London ; New York : Oxford University Press, [1993], ©1993.

Items in the Library & Off-site

Holdings

Details

Additional Authors

• Catlow, C. R. A. (Charles Richard Arthur), 1947-
• Stoneham, A. M.
• Thomas, J. M. (John Meurig)

Description

183 pages : illustrations; 26 cm

Subjects

• Solids > Mathematical models
• Surfaces (Physics) > Computer simulation
• Surfaces (Physics) > Mathematical models
• Semiconductors > Defects
• Solids > Computer simulation

Contents

• Understanding defects in semiconductors: spin-off from technology / G. A. Baraff -- Ab initio Hartree-Fock treatment of ionic and semi-ionic compounds: state of the art / R. Dovesi, C. Roetti, C. Freyria-Fava, E. Apra, V. R. Saunders and N. M. Harrison -- Role of parallel architectures in periodic boundary calculations / M. C. Payne, L. J. Clarke and I. Stich -- Crystal excitation: survey of many-electron Hartree-Fock calculations of self-trapped excitons in insulating crystals / A. L. Shluger, A. H. Harker, R. W. Grimes and C. R. A. Catlow -- Direct free energy minimization methods: application to grain boundaries / A. P. Sutton -- Theory of impurity and defect induced instabilities / D. J. Chadi -- Modelling of catalysts and its relation to experimental problems / C. Richard A. Catlow and John Meurig Thomas -- The quantum-chemical basis of the catalytic reactivity of transition metals / R. A. Van Santen, M. C. Zonnevylle and A. P. J. Jansen -- Simulation of growth processes / J. H. Harding.
• Electronic structure of surfaces and of adsorbed species / J. B. Pendry -- Classical and quantum simulation of the surface properties of [alpha]-Al[subscript 2]O[subscript 3] / W. C. Mackrodt -- Atomistic modelling of diffusional phase transformations / A. Cerezo, J. M. Hyde, M. K. Miller, S. C. Petts, R. P. Setna and G. D. W. Smith -- Intermolecular interactions and the nature of orientational ordering in the solid fullerenes C[subscript 60] and C[subscript 70] / Ailan Cheng, Michael Klein, Michele Parrinello and Michiel Sprik -- Simulations of materials: from electrons to friction / Uzi Landman, R. N. Barnett and W. D. Luedtke -- Ab initio cluster calculations of defects in solids / R. Jones -- Hardware and quantum mechanical calculations / E. Wimmer.

ISBN

0198539886 :

LCCN

92042240

OCLC

• 27144180
• ocm27144180

Owning Institutions

Columbia University Libraries