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008			110319s2011 ne | s |||| 0|eng d
020			_a9789048128532 _9978-90-481-2853-2
040			_cMX-MeUAM
050		4	_aQD450-801
082	0	4	_a541.2 _223
100	1		_aZalesny, Robert. _eeditor.
245	1	0	_aLinear-Scaling Techniques in Computational Chemistry and Physics _h[recurso electrónico] : _bMethods and Applications / _cedited by Robert Zalesny, Manthos G. Papadopoulos, Paul G. Mezey, Jerzy Leszczynski.
264		1	_aDordrecht : _bSpringer Netherlands : _bImprint: Springer, _c2011.
300			_aXX, 516 p. _bonline resource.
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
347			_atext file _bPDF _2rda
490	1		_aChallenges and Advances in Computational Chemistry and Physics ; _v13
505	0		_aIncluding chapters on: Linear scaling second order Møller Plesset perturbation theory -- Divide-and-conquer approaches to quantum chemistry: Theory and implementation -- Mathematical formulation of the fragment molecular orbital method -- Linear scaling for metallic systems by the Korringa-Kohn-Rostoker multiple-scattering method -- Density matrix methods in linear scaling electronic structure theory -- Methods for Hartree-Fock and density functional theory electronic structure calculations with linearly scaling processor time and memory usage -- Some thoughts on the scope of the linear scaling self-consistent field electrnic structure methods -- The linear scaling semiempirical localSCF method and the finite LMO approximation -- Molecular Tailoring: an Art of the Possible for Ab Initio Treatment of Large Molecules and Molecular Clusters -- Local approximations for an efficient treatment of electron correlation and electron excitations in molecules.
520			_aComputational chemistry methods have become increasingly important in recent years, as manifested by their rapidly extending applications in a large number of diverse fields. The ever-increasing size of the systems one wants to study leads to the development and application of methods, which provide satisfactory answers at a manageable computational cost. An important variety of computational techniques for large systems are represented by the linear-scaling techniques, that is, by methods where the computational cost scales linearly with the size of the system. This monograph is a collection of chapters, which report the state-of-the-art developments and applications of many important classes of linear-scaling methods. Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications serves as a handbook for theoreticians who are involved in the development of new and efficient computational methods as well as for scientists who use the tools of computational chemistry and physics in their research
650		0	_aChemistry.
650	1	4	_aChemistry.
650	2	4	_aTheoretical and Computational Chemistry.
650	2	4	_aTheoretical, Mathematical and Computational Physics.
700	1		_aPapadopoulos, Manthos G. _eeditor.
700	1		_aMezey, Paul G. _eeditor.
700	1		_aLeszczynski, Jerzy. _eeditor.
710	2		_aSpringerLink (Online service)
773	0		_tSpringer eBooks
776	0	8	_iPrinted edition: _z9789048128525
830		0	_aChallenges and Advances in Computational Chemistry and Physics ; _v13
856	4	0	_zLibro electrónico _uhttp://148.231.10.114:2048/login?url=http://link.springer.com/book/10.1007/978-90-481-2853-2
596			_a19
942			_cLIBRO_ELEC
999			_c205363 _d205363