Intracule Functional Models II. Analytically integrable kernels

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Title

Intracule Functional Models II. Analytically integrable kernels

Content partner

University of Canterbury Library

Collection

UC Research Repository

Description

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 kern...

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Format

Research paper

Research format

Journal article

Date created

2007

Creator

Dumont EE / Gill PMW / Crittenden, Deborah

URL

https://hdl.handle.net/10092/105283

Related subjects

Physical Sciences / Chemical Sciences / Engineering / Chemical sciences / Theoretical and computational chemistry / Computational chemistry / Theoretical quantum chemistry

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