1 New advances in chemistry and materials science with CPMD and parallel computing, Wanda Andreoni, Alessandro Curioni, Parallel Computing Vol. 26, pg. 819-842, 2000 [pdf]

2 Ab initio molecular dynamics: Theory and Implementation, Dominik Marx and Jurg Hutter, Modern Methods and Algorithms of Quantum Chemistry, Vol. 1, pp. 301-449, 2000 [pdf]

3 First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bio-inorganic systems, P. Giannozzi1, F. De Angelis, R. Car, J. Chem. Phys. 120, 5903-5915, 2004 [pdf]

4 CarParrinello Molecular Dynamics on Massively Parallel Computers, Jurg Hutter, Alessandro Curioni, ChemPhysChem, Volume 6, Issue 9, pp. 1788 - 1793, 2005 [pdf]

5 Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code, Jurg Hutter, Alessandro Curioni, Parallel Computing Vol 31, pg. 1-17, 2005 [pdf]

6 Large-Scale Electronic Structure Calculations of High-Z Metals on the Blue Gene/L Platform, Francois Gygi, Erik W. Draeger, Martin Schulz, Bronis R. de Supinski, John A.Gunnels, Vernon Austel, James C. Sexton, Franz Franchetti, Stefan Kral, Christoph W. Ueberhuber, Juergen Lorenz, Proceedings of the 2006 ACM/IEEE conference on Supercomputing, 2006 [pdf]

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