PSI-K: Modern Concepts for Creating and Analyzing Surfaces and Nanoscale Materials

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 ...

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

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