LEADER 00000cam 22004335i 4500 001 OCM1ssj0000508103 003 WaSeSS 005 20170407180242.0 006 m d 007 cr n 008 110319s2011 ne | s |||| 0|eng d 020 9789048128532 024 7 10.1007/978-90-481-2853-2|2doi 035 (WaSeSS)ssj0000508103 040 |dWaSeSS 050 4 QD450-801 082 04 541.2|223 100 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)