Summary
This proposal concerns the very rapidly developing field of computer simulation to understand materials as basic science, but with a strong leaning towards the design of materials for future technology.
The simulations are carried out at the atomic level with ab initio quantum mechanical calculations that start only with the atomic numbers of the elements, and represent properly the bonding between atoms. New doors are being opened to novel research on materials across physics, chemistry, materials science, nanotechnology, surface science and even earth sciences and newly biology, with already a small but growing number of applications to industry. The speed of advance is such that many current applications could not have been made three years ago and were hardly dreamt of five years ago.
Particularly new aspects include the following. (1) The many-body approaches to electron correlation are included in this proposal because they are reaching the stage of useful application to real materials, where they will greatly improve the accuracy of simulations with ’difficult’ atoms or materials. (2) Applications to biology and earth sciences and real catalysts are very new. (3) There is a marked increase in tackling areas of technological relevance such as nanotechnology. More about the programme
PSI-K Brochure (PDF 477 KB)
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