VARIATIONAL DERIVATION AND EXTENSIONS OF DISTRIBUTED APPROXIMATING FUNCTIONALS

Citation
Dk. Hoffman et al., VARIATIONAL DERIVATION AND EXTENSIONS OF DISTRIBUTED APPROXIMATING FUNCTIONALS, Journal of mathematical chemistry, 20(1-2), 1996, pp. 117-140
Citations number
27
Categorie Soggetti
Chemistry,Mathematics
ISSN journal
02599791
Volume
20
Issue
1-2
Year of publication
1996
Pages
117 - 140
Database
ISI
SICI code
0259-9791(1996)20:1-2<117:VDAEOD>2.0.ZU;2-4
Abstract
Extensions of the ''Distributed Approximating Functional'' (DAF) appro ach to approximating functions and their derivatives are given. The me thod, although inherently approximate, can be made arbitrarily accurat e, numerically stable, and computationally efficient by appropriate ch oice of parameters. It also provides approximate representations of qu antum operators which are analytic and which can be made arbitrarily a ccurate. Differences between the DAFs and more standard basis set appr oaches are discussed in order to clarify the properties of the DAFs. S ome illustrative examples are given.