Intracule Functional Models II. Analytically integrable kernels

Type of content
Journal Article
Thesis discipline
Degree name
Publisher
AIP Publishing
Journal Title
Journal ISSN
Volume Title
Language
eng
Date
2007
Authors
Dumont EE
Gill PMW
Crittenden, Deborah
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. © 2007 American Institute of Physics.

Description
Citation
Crittenden DL, Dumont EE, Gill PMW (2007). Intracule Functional Models II. Analytically integrable kernels. Journal of Chemical Physics. 127(14). 141103-.
Keywords
Ngā upoko tukutuku/Māori subject headings
ANZSRC fields of research
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry
Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry
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