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CPMD Version 3.7

This version included the final versions of the linear response methods for the calculation of the polarizability and the chemical NMR shifts developed by A. Putrino and D. Sebastiani. M. Iannuzzi contributed a $ k
\cdot p$ module. Time-dependent density functional response theory was implemented and forces for excited state energies programmed. S. Billeter, A. Curioni and W. Andreoni implemented new linear scaling geometry optimizers that allow to locate geometrical transition states in a clean way. Fine grained parallelism with OpenMP was added (by A. Curioni and J. Hutter) and can be used together with the distributed memory MPI version. The code was made publicly available in early 2003 and had 150000 lines.



Costas Bekas 2008-09-04