CPMD Version 1

In summer 1993 a project was started to combine the two different ab initio molecular dynamics codes that were used in the group for computational physics of the IBM Research Laboratory in Rüschlikon. There was the IBM-AIX version (ported by J. Kohanoff and F. Buda) of the IBM-VM version (by W. Andreoni and P. Ballone) of the original Car-Parrinello code and a version of the code by K. Laasonen and F. Buda that could handle ultra-soft pseudopotentials. Further goals were to provide a common platform for future developments, as new integration techniques or parallelization. The original Car-Parrinello code was about 8000 lines of FORTRAN. A first parallel version using the IBM MPL library was finished in 1993. Many people contributed to this effort in different ways: M. Parrinello, J. Hutter, W. Andreoni, A. Curioni, P. Giannozzi, E. Fois, D. Marx and M. Tuckerman.