Density functional based global geometry optimization and their application to clusters with cage-like structure

Date & Time
9 April 2010 (Fri) 15:30 - 16:15
Place
4F seminar room (#431-2), MANA Bldg. Namiki site / 並木地区MANA棟4Fセミナー室
Speaker
Prof. Stefan Goedecker
Affiliation
University of Basel, Switzerland
Title
Density functional based global geometry optimization and their application to clusters with cage-like structure
Abstract
Global geometry optimization allows to find the global minimum of the potential energy surface of condensed matter systems. The ground state structure of molecules, nano-systems and crystalline materials can thus be predicted. I will first introduce the two essential methodological ingredients of our global geometry optimization, namely the minima hopping algorithm and the BigDFT density functional (DFT) program which uses wavelets as basis functions.
I will next show that global optimization on the DFT potential energy landscape is easier than on the potential energy landscape of more approximate schemes such as force fields.
Finally I will show structures that were obtained by global optimization for charged clusters, endohedral metal doped silicon clusters, boron fullerenes and model crystalline structures.
Contact
Dr. Yoshitaka Tateyama(館山佳尚)