Accurate adiabatic connection curve beyond the physical interaction strength

In order to better approximate and understand the exchange-correlation functional in density functional theory, the adiabatic connection curve is accurately calculated beyond the physical interaction strength using a simulated scaling method. This is done for Hooke’s atom, two interacting electrons...

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Veröffentlicht in:The Journal of chemical physics 2003-07, Vol.119 (2), p.696-700
Hauptverfasser: Magyar, R. J., Terilla, W., Burke, K.
Format: Artikel
Sprache:eng
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Zusammenfassung:In order to better approximate and understand the exchange-correlation functional in density functional theory, the adiabatic connection curve is accurately calculated beyond the physical interaction strength using a simulated scaling method. This is done 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 hypothesis. 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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1579465