A short overview is presented of the DFT-MD method and of a code (CPMD) based on a plane wave scheme. Its power is shown through the survey of specific applications to diverse frontier areas of chemistry and materials science that make use of parallel computing.
By: W. Andreoni and A. Curioni
Published in: Parallel Computing, volume 26, (no ), pages 819-842 in 2000
Please obtain a copy of this paper from your local library. IBM cannot distribute this paper externally.
Questions about this service can be mailed to reports@us.ibm.com .