Real Space Calculations with the Projector Augmented Wave Method

Event Sponsor: 
Argonne Leadership Computing Facility Seminar
Start Date: 
Dec 10 2008 (All day)
Building/Room: 
Building 360 Conference Room L119
Location: 
Argonne National Laboratory
Speaker(s): 
Jens Jorgen Mortensen
Speaker(s) Title: 
Department of Physics, Technical University of Denmark
Host: 

The PAW method is the next-generation pseudo-potential method for doing density functional theory calculations. GPAW is a Python/C implementation of the PAW method, based on real-space uniform grids and multigrid methods, suitable for massive parallelization.

Miscellaneous Information: