000			03351cam a2200325Ia 4500
001			127465
005			20040212093159.0
008			030926s2003 ne a b 101 0 eng d
020			_a1586033352 (IOS Press : hd. bd.)
020			_a4274906035 (Ohmsha : hd. bd.)
040			_aNEU
041			_aeng
050	0	0	_aTA404.23
082			_a620.1
090			_aTA404.23.N38 2001
111	2		_aNATO Advanced Study Institute on Computational Materials Science _d(2001 : _cIl Ciocco, Italy)
700	1		_aCatlow C R A _d1947 _9257800
700	1		_9257801 _aKotomin, Evgenii Alekseevich.
245	1	0	_aComputational materials science / _cRichard Catlow and Eugene Kotomin.
260			_aTokyo : _bOhmsha, _cc2003.
300			_avii, 419 p. : _bill. ; _c25 cm.
440		0	_aNATO science series. _nSeries III, _pComputer and systems sciences, _x1387-6694 ; _vv. 187
500			_a"Published in cooperation with NATO Scientific Affairs Division."
500			_a"Proceedings of the NATO Advanced Study Institute on Computational Materials Science, 9-22 September 2001, Il Ciocco, Italy"--T.p. verso.
504			_aIncludes bibliographical references and index.
505	0	0	_tComputer Modelling of Materials: an Introduction / _rRichard Catlow -- _tMethods of Electronic Structure Calculation / _rA. V. Postnikov -- _tAn Introduction to Density Functional Theory / _rN. M. Harrison -- _tHartree-Fock Method / _rI. V. Abarenkov -- _tOn the Performance of Various Hamilitonians in the Study of Crystalline Compounds: the Case of Open Shell Systems / _rG. Mallia, R. Orlando, M. Llunell and R. Dovesi -- _tTranslation Symmetry in Imperfect Crystal Modelling / _rR. A. Evarestov -- _tVibrations in Solids and Small Particles from First-Principles Calculations / _rA. V. Postnikov -- _tQuantum Chemical Approach to Excited States in Material Science / _rCoen de Graaf, Carmen Sousa and Francesc Illas -- _tComputer Simulations of Polar Oxide Surfaces / _rFabio Finocchi, Francois Bottin and Claudine Noguera -- _tComputer Simulation of Surface of Metals and Metal-Oxide Materials / _rNora H. de Leeuw, Timothy G. Cooper, Christopher J. Nelson, Donald Mkhonto and Phuti E. Ngoepe -- _tSurface Relaxation in Solids and Nanoparticles / _rA. V. Postnikov -- _tSemiconductors I: Methods of Calculating Point Defects in Semiconductors / _rPeter Deak -- _tSemiconductors II: Tips for Modelling Point Defects in Semiconductors / _rPeter Deak -- _tModeling of Point Defects, Polarons and Excitons in Ferroelectric Perovskites / _rE. A. Kotomin, R. I. Eglitis, G. Borstel and P. W. M. Jacobs -- _tModelling Point Defects and Diffusion in Earth Materials / _rKate Wright -- _tMolecular Dynamics Simulations of Silicate Glasses / _rA. N. Cormack -- _tMolecular Mechanism of Ethylene Epoxidation on Silver: State of the Problem, and Theoretical Approaches / _rGeorgii M. Zhidomirov, Vasilii I. Avdeev and Andrei I. Boronin -- _tAtomistic Measures of Materials Strength and Deformation / _rJu Li, Wei Cai, Jinpeng Chang and Sidney Yip --
505	0	0	_tIntegrated Approach to Atomistic Simulation of Film Deposition Processes / _rAlexander A. Bagatur'yants, Anatoli A. Korkin, Konstantin P. Novoselov, Leonid L. Savchenko and Stanislav Ya. Umanskii.
650		0	_aMaterials science _xComputer simulation _vCongresses _9394848
710	2		_aNorth Atlantic Treaty Organization _bScientific Affairs Division _9229070
942			_x1000010 _kTA000040423N382003 _cBOOK
999			_c110952