Accurate Adiabatic Connection Curve Beyond the Physical Interaction Strength

The Journal of Chemical Physics -- July 8, 2003 -- Volume 119, Issue 2, pp. 696-700 The adiabatic connection curve of density functional theory (DFT) is accurately calculated beyond the physical interaction strength for Hooke's atom, two interacting electrons in a harmonic well potential. Extra...

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Bibliographic Details
Main Authors Magyar, R. J, Terilla, W, Burke, K
Format Journal Article
LanguageEnglish
Published 09.01.2003
Subjects
Physics - Atomic Physics
Physics - Chemical Physics
Physics - Computational Physics
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Summary:The Journal of Chemical Physics -- July 8, 2003 -- Volume 119, Issue 2, pp. 696-700 The adiabatic connection curve of density functional theory (DFT) is accurately calculated beyond the physical interaction strength for Hooke's atom, two interacting electrons in a harmonic well potential. Extrapolation of the accurate curve to the infinite coupling limit agrees well with the strictly correlated electron (SCE) hypothesis but the approach to this limit is more complex. The interaction strength interpolation is shown to be a good, but not perfect, fit to the adiabatic curve. Arguments about the locality of functionals and convexity of the adiabatic connection curve are examined in this regime.
DOI:10.48550/arxiv.physics/0301016