Using first principle approaches for realistic atomic scale simulations

I&EC 101

Konstantin N. Kudin, konstantin_kudin@yahoo.com, Princeton Institute for Science and Technology of Materials (PRISM), Princeton University, Bowen Hall, Princeton, NJ 08544
In the talk I will discuss different approaches to the first principles (ab initio) simulations of materials. Specifically, methods utilizing localized basis sets (such as Gaussians) will be compared to the plane wave based algorithms. The advantanges and disadvantages of each of these techniques will be described. Examples of applications will be presented, some of which are carbon nanotubes, uranium dioxide, yttria stabilized cubic zirconia, and liquid water.
 

Computational Material Design in Chemical Industries, Sponsored by Novel Chemistry with Industrial Applications Sub-Division
8:30 AM-11:50 AM, Monday, 11 September 2006 Moscone Center -- Room 252/254, Oral

Division of Industrial & Engineering Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006