First principles simulation of surfaces and interfaces (Q5943240)

First principles simulation is of ever increasing importance to our understanding of surface structure and properties. In this article some of the recent progress in this area, in which CCP3 is playing an important role, is briefly reviewed. The CCP3 collaboration makes use of two main codes for these purposes -- the plane wave pseudopotential code CASTEP and the all-electron local basis set code CRYSTAL. A minimal discussion of the formalism behind this software is given and references provided for the interested reader. The important development of hybrid density functionals is discussed.