Linear-Scaling Techniques in Computational Chemistry and Physics Methods and Applications /

• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Άλλοι συγγραφείς: Zalesny, Robert (Επιμελητής έκδοσης), Papadopoulos, Manthos G. (Επιμελητής έκδοσης), Mezey, Paul G. (Επιμελητής έκδοσης), Leszczynski, Jerzy (Επιμελητής έκδοσης)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Dordrecht : Springer Netherlands : Imprint: Springer, 2011.
• Σειρά: Challenges and Advances in Computational Chemistry and Physics ; 13
• Θέματα: Chemistry.; Chemistry, Physical and theoretical.; Physics.; Theoretical and Computational Chemistry.; Theoretical, Mathematical and Computational Physics.

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...

Πίνακας περιεχομένων:

• 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.