Robust localized-orbital transferability using the Harris functional

W. Hierse, Ellen Stechel

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Replacing diagonalization in a density-functional code by an order-N algorithm does not automatically produce large efficiency gains, at least for system sizes accessible to the current generation of computers. However, both efficiency and conceptual advantages do arise from the transfer of local electronic structure between locally similar, but globally different systems. Order-N methods produce potentially transferable local electronic structure. For practical applications, it is desirable that electronic structure be transferable between subsystems of similar yet somewhat different geometry. We show, in the context of molecular deformations of a simple hydrocarbon system, that this can be accomplished by combining a transfer prescription with the Harris functional. We show proof of principle and discuss the resulting efficiency gains.

Original languageEnglish (US)
Pages (from-to)16515-16522
Number of pages8
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume54
Issue number23
StatePublished - 1996
Externally publishedYes

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Electronic structure
electronic structure
orbitals
Hydrocarbons
hydrocarbons
Geometry
geometry

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Robust localized-orbital transferability using the Harris functional. / Hierse, W.; Stechel, Ellen.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 54, No. 23, 1996, p. 16515-16522.

Research output: Contribution to journalArticle

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