Correlation and Localization. With contributions by numerous experts (Topics in Current Chemistry Vol. 203)

von Peter R. Surjan Kategorie: Theoretische Chemie ISBN: 3540657541 Kommentar abgeben

Kurzbeschreibung This volume contains review and research articles in a field of quantum chemical methodology: the theory of electron correlation and the localization problem. Correlation energy (i.e., the energy beyond the Hartree-Fock) plays an important role in the theoretical description of several chemical processes (reactions, excitations, ionization) while localization in quantum chemistry usually emerges as a mathematical transformation of the wave function. The connection between these two issues is provided by the need to evaluate correlation energy for larger molecules, which is much easier in terms of localized contributions. The articles selected discuss copuled cluster, perturbational and geminal-based schemes, and cover wave function as well as density based approaches.

Synopsis This volume contains review and research articles in a field of quantum chemical methodology, the theory of electron correlation and the localization problem. Correlation energy (i.e., the energy beyond the Hartree Fock) plays an important role in the theoretical description of several chemical processes (reactions, excitations, ionization) while localization in quantum chemistry usually emerges as a mathematical transformation of the wave function. The connection between these two issues is...