Accurate adiabatic connection curve beyond the physical interaction strength | Zendy

Rudolph J Magyar | Zendy; William M. Terilla | Zendy; Kieron Burke | Zendy

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Accurate adiabatic connection curve beyond the physical interaction strength

Author(s) -

Rudolph J Magyar,

William M. Terilla,

Kieron Burke

Publication year - 2003

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1579465

Subject(s) - adiabatic process , extrapolation , connection (principal bundle) , interpolation (computer graphics) , physics , scaling , convexity , statistical physics , adiabatic theorem , mathematical analysis , mathematics , quantum mechanics , classical mechanics , geometry , motion (physics) , financial economics , economics

The adiabatic connection curve of density functional theory (DFT) isaccurately calculated beyond the physical interaction strength for Hooke'satom, two interacting electrons in a harmonic well potential. Extrapolation ofthe accurate curve to the infinite coupling limit agrees well with the strictlycorrelated electron (SCE) hypothesis but the approach to this limit is morecomplex. The interaction strength interpolation is shown to be a good, but notperfect, fit to the adiabatic curve. Arguments about the locality offunctionals and convexity of the adiabatic connection curve are examined inthis regime.Comment: 7 pages, 5 figure

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