Computational materials science /
Richard Catlow and Eugene Kotomin.
- Tokyo : Ohmsha, c2003.
- vii, 419 p. : ill. ; 25 cm.
- NATO science series. Series III, Computer and systems sciences, v. 187 1387-6694 ; .
"Published in cooperation with NATO Scientific Affairs Division." "Proceedings of the NATO Advanced Study Institute on Computational Materials Science, 9-22 September 2001, Il Ciocco, Italy"--T.p. verso.
Includes bibliographical references and index.
Computer Modelling of Materials: an Introduction / Methods of Electronic Structure Calculation / An Introduction to Density Functional Theory / Hartree-Fock Method / On the Performance of Various Hamilitonians in the Study of Crystalline Compounds: the Case of Open Shell Systems / Translation Symmetry in Imperfect Crystal Modelling / Vibrations in Solids and Small Particles from First-Principles Calculations / Quantum Chemical Approach to Excited States in Material Science / Computer Simulations of Polar Oxide Surfaces / Computer Simulation of Surface of Metals and Metal-Oxide Materials / Surface Relaxation in Solids and Nanoparticles / Semiconductors I: Methods of Calculating Point Defects in Semiconductors / Semiconductors II: Tips for Modelling Point Defects in Semiconductors / Modeling of Point Defects, Polarons and Excitons in Ferroelectric Perovskites / Modelling Point Defects and Diffusion in Earth Materials / Molecular Dynamics Simulations of Silicate Glasses / Molecular Mechanism of Ethylene Epoxidation on Silver: State of the Problem, and Theoretical Approaches / Atomistic Measures of Materials Strength and Deformation / Richard Catlow -- A. V. Postnikov -- N. M. Harrison -- I. V. Abarenkov -- G. Mallia, R. Orlando, M. Llunell and R. Dovesi -- R. A. Evarestov -- A. V. Postnikov -- Coen de Graaf, Carmen Sousa and Francesc Illas -- Fabio Finocchi, Francois Bottin and Claudine Noguera -- Nora H. de Leeuw, Timothy G. Cooper, Christopher J. Nelson, Donald Mkhonto and Phuti E. Ngoepe -- A. V. Postnikov -- Peter Deak -- Peter Deak -- E. A. Kotomin, R. I. Eglitis, G. Borstel and P. W. M. Jacobs -- Kate Wright -- A. N. Cormack -- Georgii M. Zhidomirov, Vasilii I. Avdeev and Andrei I. Boronin -- Ju Li, Wei Cai, Jinpeng Chang and Sidney Yip -- Integrated Approach to Atomistic Simulation of Film Deposition Processes / Alexander A. Bagatur'yants, Anatoli A. Korkin, Konstantin P. Novoselov, Leonid L. Savchenko and Stanislav Ya. Umanskii.