000			03440nam a22005775i 4500
001			978-3-540-68095-6
003			DE-He213
005			20161121231130.0
007			cr nn 008mamaa
008			100301s2007 gw | s |||| 0|eng d
020			_a9783540680956 _9978-3-540-68095-6
024	7		_a10.1007/978-3-540-68095-6 _2doi
050		4	_aQD450-882
072		7	_aPNR _2bicssc
072		7	_aSCI013050 _2bisacsh
082	0	4	_a541 _223
100	1		_aGriebel, Michael. _eauthor.
245	1	0	_aNumerical Simulation in Molecular Dynamics _h[electronic resource] : _bNumerics, Algorithms, Parallelization, Applications / _cby Michael Griebel, Gerhard Zumbusch, Stephan Knapek.
264		1	_aBerlin, Heidelberg : _bSpringer Berlin Heidelberg, _c2007.
300			_aXII, 476 p. 180 illus., 43 illus. in color. _bonline resource.
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
347			_atext file _bPDF _2rda
490	1		_aTexts in Computational Science and Engineering, _x1611-0994 ; _v5
505	0		_aComputer Simulation — a Key Technology -- From the Schrödinger Equation to Molecular Dynamics -- The Linked Cell Method for Short-Range Potentials -- Parallelization -- Extensions to More Complex Potentials and Molecules -- Time Integration Methods -- Mesh-Based Methods for Long-Range Potentials -- Tree Algorithms for Long-Range Potentials -- Applications from Biochemistry and Biophysics -- Prospects.
520			_aParticle models play an important role in many applications in physics, chemistry and biology. They can be studied on the computer with the help of molecular dynamics simulations. This book presents in detail both the necessary numerical methods and techniques (linked-cell method, SPME-method, tree codes, multipole technique) and the theoretical background and foundations. It illustrates the aspects modelling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. Furthermore, detailed explanations are given to the different steps of numerical simulation, and code examples are provided. With the description of the algorithms and the presentation of the results of various simulations from the areas material science, nanotechnology, biochemistry and astrophysics, the reader of this book will be able to write his own programs for molecular dynamics step by step and to run successful experiments.
650		0	_aChemistry.
650		0	_aChemometrics.
650		0	_aPhysical chemistry.
650		0	_aComputer simulation.
650		0	_aComputer mathematics.
650		0	_aNumerical analysis.
650		0	_aPhysics.
650	1	4	_aChemistry.
650	2	4	_aPhysical Chemistry.
650	2	4	_aSimulation and Modeling.
650	2	4	_aComputational Science and Engineering.
650	2	4	_aNumerical Analysis.
650	2	4	_aMath. Applications in Chemistry.
650	2	4	_aTheoretical, Mathematical and Computational Physics.
700	1		_aZumbusch, Gerhard. _eauthor.
700	1		_aKnapek, Stephan. _eauthor.
710	2		_aSpringerLink (Online service)
773	0		_tSpringer eBooks
776	0	8	_iPrinted edition: _z9783540680949
830		0	_aTexts in Computational Science and Engineering, _x1611-0994 ; _v5
856	4	0	_uhttp://dx.doi.org/10.1007/978-3-540-68095-6
912			_aZDB-2-SMA
950			_aMathematics and Statistics (Springer-11649)
999			_c509047 _d509047