Computational aspects of a local-MP2 treatment of electron correlation in periodic systems: SiC vs BeS

Abstract

Some aspects of the computational problems that are encountered with a local-correlation MP2 treatment of periodic systems are presented, taking as an example SiC and BeS. The local functions which span the occupied and the virtual Hartree–Fock manifolds are described, focusing the attention on their locality features. The relative importance of different kinds of local excitations and their dependence on the prevailingly covalent or ionic character of the crystal is discussed. The usefulness of a multipolar approximation for the evaluation of the majority of 2-el integrals is demonstrated.

Acknowledgements

The authors are grateful to Vic R. Saunders, Martin Schütz, Roberto Dovesi and Massimo Busso for useful discussions and comments. Financial support from Italian MURST (Cofin04 Project 25982_002 coordinated by R. Resta) is gratefully acknowledged.