Linked Life Data

16122285

Source:http://linkedlifedata.com/resource/pubmed/id/16122285

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
6
pubmed:dateCreated
2005-8-26
pubmed:abstractText
Many quantum chemical methods, both wave function and density based, rely on an expansion of elements of the electron density in an auxiliary basis. However, little is known about the analytical behavior of the expansion coefficients and, in particular, about their rate of decay with distance. We discuss an exactly solvable model system and characterize the expansion coefficients for various fitting metrics and various dimensionalities of the auxiliary basis. In the case of Coulomb fitting, we find that the decay rate depends critically on the effective dimensionality D of the auxiliary basis, varying from O(r(-1)) to O(r(-3)) to O(e(-zetar)) for D = 1, 2, or 3.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Aug
pubmed:issn
0021-9606
pubmed:author
pubmed:issnType
Print
pubmed:day
8
pubmed:volume
123
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
61101
pubmed:year
2005
pubmed:articleTitle
Decay behavior of least-squares coefficients in auxiliary basis expansions.
pubmed:affiliation
Research School of Chemistry, Australian National University, Australian Capital Territory (ACT) 0200, Australia. peter.gill@anu.edu.au
pubmed:publicationType
Journal Article