Полное описание

Linear-Scaling Techniques in Computational Chemistry and Physics : methods and Applications / edited by Robert Zalesny, Manthos G. Papadopoulos, Paul G. Mezey, Jerzy Leszczynski. - Electronic text data. - Dordrecht : Springer, 2011. - (Challenges and Advances in Computational Chemistry and Physics ; vol. 13). - URL: http://dx.doi.org/10.1007/978-90-481-2853-2. - Загл. с экрана. - ISBN 978-90-481-2853-2. - DOI 10.1007/978-90-481-2853-2. - Текст : электронный.
Содержание:
Including 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.

ГРНТИ	УДК
31.01.77	54:004
29.01.77	53:004

Рубрики:
chemistry
chemistry, Physical and theoretical
physics
chemistry
theoretical and Computational Chemistry
theoretical, Mathematical and Computational Physics

Аннотация: 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.
Доп. точки доступа:
Zalesny, R.\editor.\
Papadopoulos, M.\editor.\
Mezey, P.\editor.\
Leszczynski, J.\editor.\

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