Psi-k - Ab initio (from electronic structure) calculation of complex processes in materials


About Psi-k

The principal object of Psi-k is to support European research and researchers in materials through coordination of collaboration and dissemination of information on ab initio computational modeling among the European research community, and from the research community to others outside. Europe has become the leading research area in the world for the application of computational modeling from first principles to materials science and Psi-k aims to maintain and enhance this status.

"Psi-k research" covers structures, properties and processes in all types of materials at the atomic level and in nanometer-scale structures, studied by ab initio quantum mechanical computer simulation. Among the materials and processes studied, listed for illustrative purposes, are magnetic materials and spin polarized transport, semiconductors and semi conducting device structures, alloys, optical materials, surfaces including catalytic reactions and crystal growth, minerals, biological materials, and nano-wires and nano-tubes. The Psi-k activities include the continuous development of the computational methodology at all levels, from e.g. more efficient codes to the inclusion of many body theories, all based on ab initio methods.

Psi-k will promote and coordinate collaboration within the European research community by, among others, the following measures:

The activities will be open to all European researchers in the field.

Psi-k will act as a vehicle for engaging with the wider scientific community, with industry, European policy makers and trans-European computer centers. It will seek to maintain cooperation with organisations such as the Centre Européen de Calcul Atomique et Moléculaire (CECAM), the European molecular simulation community and its networks, the European Science Foundation (ESF), and Psi-k's counterpart research communities on other continents.

At the end of 2007 Psi-k became a company limited by guarantee with a registered office in the Daresbury Laboratory. This company is in the process to aquire charitable status.