000			02138nam a22003138i 4500
001			CR9780511609633
003			UkCbUP
005			20170526205637.0
006			m|||||o||d||||||||
007			cr||||||||||||
008			090910s2009||||enk o ||1 0|eng|d
020			_a9780511609633 (ebook)
020			_z9780521898638 (hardback)
020			_z9781107663534 (paperback)
040			_aUkCbUP _beng _erda _cUkCbUP
082	0	0	_a541.394 _222
100	1		_aMarx, Dominik, _eauthor.
245	1	0	_aAb Initio Molecular Dynamics : _bBasic Theory and Advanced Methods / _cDominik Marx, Jürg Hutter.
264		1	_aCambridge : _bCambridge University Press, _c2009.
300			_a1 online resource (578 pages) : _bdigital, PDF file(s).
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
500			_aTitle from publisher's bibliographic system (viewed on 28 Feb 2017).
520			_aAb initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
700	1		_aHutter, Jürg, _eauthor.
776	0	8	_iPrint version: _z9780521898638
856	4	0	_uhttps://doi.org/10.1017/CBO9780511609633
999			_c123949 _d123949