Linear-Scaling Techniques in Computational Chemistry and Physics

R. Zalesny is a member of the Molecular Modelling and Quantum Chemistry Group at the Wroclaw University of Technology, Poland.M. Papadopoulos is a Research Director at the Institute of Organic and Pharmaceutical Chemistry, Greece.P. Mezey is the Director of Scientific Modeling and Simulation Laboratory, Memorial University of Newfoundland, Canada.J. Leszczynski is the Director of Nanotoxicity Center at JSU, USA.

• 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.