Skip to ContentSkip to Navigation
OnderzoekZernike (ZIAM)NewsSeminars

Lecture Paola Gori-Giorgi

Rooster

WanneerWaar
17 mei 2006 FWN-Building 5116.0136, Nijenborgh 4, 9747 AG, Groningen
Speaker:Dr. Paola Gori-Giorgi
Affiliation:Laboratoire de Chimie Theorique, Universite Pierre et Marie Curie, Paris, France
Title:Correlation energy functional from effective electron-electron interactions
Date:Wed May 17, 2006
Start:14.00
Location:FWN-Building 5116.0136
Host:R. van Leeuwen
Telephone:+31 50 363 7754

Abstract

Density Functional Theory (DFT) is nowadays the most widely used method for the calculation of electronic structure in both solid-state physics and quantum chemistry. The accuracy of the results coming from a DFT calculation is limited by the approximate nature of the exchange and correlation energy. While, at present, many algorithms for exchange-only calculations are available, better approximations for the correlation energy are needed. Instead of using an approximate density functional, we introduce a model system that generates the spherically and system-averaged pair density along an adiabatic connection. This directly allows to compute the correlation energy needed in Kohn-Sham calculations. The method and the underlying ideas will be illustrated with simple preliminary applications.
Laatst gewijzigd:22 oktober 2012 14:30