The conference "CPMD2011: Extending the limits of ab initio molecular dynamics for Chemistry, Materials Science and Biophysics" was held between 5th and 9th September Antoni Caparrós Hall of the Barcelona Science Park (PCB). It is the fifth edition of this forum –the only one in the world totally devoted to this emerging disciplline- and the first time it is held in Spain.

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The CPMD2011 Meeting– which was officially opened by Fernando Albericio, director general of the Barcelona Science Park, and Professors R. Car (Princeton University, USA), M. Parrinello (ETH Zurich) and M. Klein (Temple University, USA), world leaders in this field —was attended by nearly 200 people from all five continents. The local organising committee was headed by Carme Rovira, research professor at ICREA´s. Computer Simulation and Modelling Laboratory (Co.S.Mo.LAB), located at the Barcelona Science Park, and group leader of the Quantum Simulation of Biological Processes research group (SQPBIO) and the Institute of Theoretical and Computational Chemistry (IQTC).

The conference became a platform for discussion of recent advances in the theory and applications of ab initio molecular dynamics (AIMD). These techniques, and in particular the one developed by Car and Parrinello in 1985, are today one of the most used methods to respond to questions in the fields of physics, chemistry and biology, where a microscopic description of the dynamics of atoms and the electronic structure is crucial. In this sense, these techniques are complementary to experimental techniques to decipher important chemical, physical and biological processes.

This edition is also the first to be carried out after the 25th anniversary of the development of the Car-Parrinello method, “Unified Approach for Molecular-dynamics and density functional theory” (doi: 10.1103/PhysRevLett.55.2471), which showed the possibility to model the dynamics of atoms with electronic resolution. This work represented a revolution in the field of molecular and atomistic simulations, as highlighted in Nature Materials (doi:10.1038/nmat2852).