Scalable quantum mechanical simulation of large polymer systems
Stefan Goedecker, Adolfy Hoisie, Joel D. Kress, Olaf M. Lubeck, Harvey J. Wasserman · University of North Texas Digital Library (University of North Texas) · 1997
We describe a program for quantum mechanical calculations of very large hydrocarbon polymer systems. It is based on a new algorithmic approach to the quantum mechanical tight binding equations that naturally leads to a very efficient parallel implementation and that scales linearly with respect to the number of atoms. We get both very high single node performance as well as a significant parallel speedup on the SGI Origin 2000 parallel computer.