TY  - BOOK
AU  - Catlow C R A
AU  - Kotomin,Evgenii Alekseevich
ED  - NATO Advanced Study Institute on Computational Materials Science
ED  - North Atlantic Treaty Organization
TI  - Computational materials science
SN  - 1586033352 (IOS Press : hd. bd.)
AV  - TA404.23  
U1  - 620.1 
PY  - 2003///
CY  - Tokyo
PB  - Ohmsha
KW  - Materials science
KW  - Computer simulation
KW  - Congresses
N1  - "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; Richard Catlow --; Methods of Electronic Structure Calculation; A. V. Postnikov --; An Introduction to Density Functional Theory; N. M. Harrison --; Hartree-Fock Method; I. V. Abarenkov --; On the Performance of Various Hamilitonians in the Study of Crystalline Compounds: the Case of Open Shell Systems; G. Mallia, R. Orlando, M. Llunell and R. Dovesi --; Translation Symmetry in Imperfect Crystal Modelling; R. A. Evarestov --; Vibrations in Solids and Small Particles from First-Principles Calculations; A. V. Postnikov --; Quantum Chemical Approach to Excited States in Material Science; Coen de Graaf, Carmen Sousa and Francesc Illas --; Computer Simulations of Polar Oxide Surfaces; Fabio Finocchi, Francois Bottin and Claudine Noguera --; Computer Simulation of Surface of Metals and Metal-Oxide Materials; Nora H. de Leeuw, Timothy G. Cooper, Christopher J. Nelson, Donald Mkhonto and Phuti E. Ngoepe --; Surface Relaxation in Solids and Nanoparticles; A. V. Postnikov --; Semiconductors I: Methods of Calculating Point Defects in Semiconductors; Peter Deak --; Semiconductors II: Tips for Modelling Point Defects in Semiconductors; Peter Deak --; Modeling of Point Defects, Polarons and Excitons in Ferroelectric Perovskites; E. A. Kotomin, R. I. Eglitis, G. Borstel and P. W. M. Jacobs --; Modelling Point Defects and Diffusion in Earth Materials; Kate Wright --; Molecular Dynamics Simulations of Silicate Glasses; A. N. Cormack --; Molecular Mechanism of Ethylene Epoxidation on Silver: State of the Problem, and Theoretical Approaches; Georgii M. Zhidomirov, Vasilii I. Avdeev and Andrei I. Boronin --; Atomistic Measures of Materials Strength and Deformation; 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
ER  -