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Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets

Boffi, Nicholas M and Jain, Manish and Natan, Amir (2016) Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets. In: JOURNAL OF CHEMICAL PHYSICS, 144 (8).

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Official URL: http://dx.doi.org/10.1063/1.4942187

Abstract

A real-space high order finite difference method is used to analyze the effect of spherical domain size on the Hartree-Fock (and density functional theory) virtual eigenstates. We show the domain size dependence of both positive and negative virtual eigenvalues of the Hartree-Fock equations for small molecules. We demonstrate that positive states behave like a particle in spherical well and show how they approach zero. For the negative eigenstates, we show that large domains are needed to get the correct eigenvalues. We compare our results to those of Gaussian basis sets and draw some conclusions for real-space, basis-sets, and plane-waves calculations. (C) 2016 AIP Publishing LLC.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the AMER INST PHYSICS, 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USAamirnatan@post.tau.ac.il
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Depositing User: Id for Latest eprints
Date Deposited: 06 Apr 2016 06:54
Last Modified: 06 Apr 2016 06:54
URI: http://eprints.iisc.ac.in/id/eprint/53625

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