ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
A general and systematic localized-site cluster expansion is described. It provides simple physically appealing and computationally feasible wave function ansätze, as well as, via extension of the cluster expansion, a unique expression for general, possibly exact, wave functions. We show that a variety of matrix element evaluation techniques are available and that they are sometimes exact though relatively simple. These techniques often proceed in terms of computational time proportional to the number of different types of sites, rather than their total number. Thus it seems we have a new and viable many-body theory, which is expected to be most accurate and most readily implementable when a physical picture with slightly perturbed localized sites is relevant.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560120204
