Journal
MOLECULAR PHYSICS
Volume 103, Issue 18, Pages 2527-2536Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970500179784
Keywords
-
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available