On the accuracy of correlation-energy expansions in terms of local increments.
The incremental scheme for obtaining the energetic properties of extended systems from wave-function-based ab initio calculations of small (embedded) building blocks, which has been applied to a variety of van der Waals-bound, ionic, and covalent solids in the past few years, is critically reviewed. Its accuracy is assessed by means of model calculations for finite systems, and the prospects for applying it to delocalized systems are given.
Stoll
Hermann
H
Institut für Theoretische Chemie, Universität Stuttgart, Stuttgart D-70550, Germany. stoll@theochem.uni-stuttgart.de
Paulus
Beate
B
Fulde
Peter
P