Ab-initio Calculations and Supercomputing

Chairmen:
Dr. Naboru Takeuchi (CNYN-UNAM), takeuchi@cnyn.unam.mx
Dr. Gregorio Hernández Cocoletzi(IF-BUAP), cocoletz@sirio.ifuap.buap.mx

The purpose of our symposium is to bring together scientists and students interested in the use of computer simulations in the study of the properties of materials. Our aim is to provide an open forum for the presentation and discussion of recent advances and extent of the use of this methodology in materials science. During the last few years, the rapid growth in the semiconductor industry has promoted the development of ever faster, more powerful and cheaper computers. Therefore, it is not surprising that as a consequence, the use of simulations and modelling is more and more extensive throughout all of science and technology.  The symposium is particularly focused on the use of theoretical and computational studies of structural, optical, electronic, dynamical and magnetic properties of systems such as:

• Solids
• Molecules
• Clusters
• Surfaces
• Nanostructures

The processes which are of particular interest include: growth, physisorption, chemisorption, corrosion, catalysis, etc.