| Literature DB >> 16238375 |
Hermann Stoll1, Beate Paulus, Peter Fulde.
Abstract
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.Entities:
Year: 2005 PMID: 16238375 DOI: 10.1063/1.2052708
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488