Intracule functional models. II. Analytically integrable kernels
| dc.contributor.author | Crittenden, Deborah L. | |
| dc.contributor.author | Dumont, Elise E. | |
| dc.contributor.author | Gill, Peter M. W. | |
| dc.date.accessioned | 2015-11-24T23:11:01Z | |
| dc.date.available | 2015-11-24T23:11:01Z | |
| dc.date.issued | 2007-10-10 | |
| dc.date.updated | 2015-12-09T07:59:37Z | |
| dc.description.abstract | We present, within the framework of intracule functional theory (IFT), a class of kernels whose correlation integrals can be found in closed form. This approach affords three major advantages over other kernels that we have considered previously; ease of implementation, computational efficiency, and numerical stability. We show that even the simplest member of the class yields reasonable estimates of the correlation energies of 18 atomic and 56 molecular systems and we conclude that this kernel class will prove useful in the development of future IFT models. | |
| dc.identifier.issn | 0021-9606 | en_AU |
| dc.identifier.uri | http://hdl.handle.net/1885/16692 | |
| dc.publisher | American Institute of Physics (AIP) | |
| dc.relation | http://purl.org/au-research/grants/arc/DP0771978 | |
| dc.relation | http://purl.org/au-research/grants/arc/DP0664466 | |
| dc.rights | http://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 25/11/15). Copyright 2007 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.2795694 | |
| dc.source | The Journal of Chemical Physics | |
| dc.subject | Keywords: Computation theory; Convergence of numerical methods; Correlation methods; Implementation; Molecular systems; Reasonable estimates; Functional analysis | |
| dc.title | Intracule functional models. II. Analytically integrable kernels | |
| dc.type | Journal article | |
| local.bibliographicCitation.issue | 14 | en_AU |
| local.bibliographicCitation.lastpage | 141103/5 | |
| local.bibliographicCitation.startpage | 141103 | en_AU |
| local.contributor.affiliation | Crittenden, Deborah, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University | en_AU |
| local.contributor.affiliation | Dumont, Elise, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University | en_AU |
| local.contributor.affiliation | Gill, Peter, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University | en_AU |
| local.contributor.authoruid | u1586534 | en_AU |
| local.description.notes | Imported from ARIES | en_AU |
| local.identifier.absfor | 030701 | en_AU |
| local.identifier.ariespublication | u4217927xPUB194 | en_AU |
| local.identifier.citationvolume | 127 | en_AU |
| local.identifier.doi | 10.1063/1.2795694 | en_AU |
| local.identifier.scopusID | 2-s2.0-35248839213 | |
| local.publisher.url | https://www.aip.org/ | en_AU |
| local.type.status | Published Version | en_AU |