Julio Facelli, PhD - Thursday, , January 24, 2008 -11:00 a.m.
Wang Center - Room 201
"DINGO: A grid-portal application for cluster and crystal structure prediction"
Abstract: In the presentation we describe the undergoing work to develop DINGO, a computational framework for the prediction of the structures of atomic clusters and molecular crystals using a modified parallel genetic algorithm (PGA). DINGO uses a number of subsystems to drive the PGA, distribute the work among grid available resources using Digital Sherpa (DS), and semi automatically analyze and classify the results. In the second part of the talk we discuss the state of the art in crystal and cluster structure prediction and present some recent results obtained using the current version of DINGO.