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024 7 10.1007/978-90-481-2853-2|2doi
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100 1 Papadopoulos, M. G.
245 10 Linear-Scaling Techniques in Computational Chemistry and
Physics|h[electronic resource] :|bMethods and Applications
/|cedited by Robert Zalesny, Manthos G. Papadopoulos, Paul
G. Mezey, Jerzy Leszczynski.
260 Dordrecht :|bSpringer Netherlands :|bImprint: Springer,
|c2011.
300 XX, 516 p.|bonline resource.
347 text file|bPDF|2rda
490 1 Challenges and Advances in Computational Chemistry and
Physics ;|v13
505 0 Including chapters on: Linear scaling second order MĖ¨ller
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 Computational 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 Chemistry.
700 1 Zalesny, Robert.
700 1 Mezey, Paul G.
700 1 Leszczynski, Jerzy.
710 2 SpringerLink (Online service)
830 0 Challenges and Advances in Computational Chemistry and
Physics ;|v13
856 40 |uhttps://link.springer.com/openurl?genre=book&isbn=978-90
-481-2852-5|zFull text available from SpringerLink ebooks
- Chemistry and Materials Science (2011)
