Order-N methods in self-consistent density-functional calculations

W. Hierse, Ellen Stechel

Research output: Contribution to journalArticle

71 Citations (Scopus)

Abstract

We discuss the potential impact of N-scaling algorithms on self-consistent density-functional calculations. N-scaling algorithms can increase numerical efficiency in two qualitatively different ways: First, by eliminating the O(N3) scaling of numerical diagonalizations or orthogonalizations, and second, through the transferability of localized electronic-structure information between chemically related, but globally different systems. We argue that the second aspect is potentially of great practical importance to self-consistent density-functional calculations. We describe how the transferability of electronic-structure information can be exploited and give numerical examples.

Original languageEnglish (US)
Pages (from-to)17811-17819
Number of pages9
JournalPhysical Review B
Volume50
Issue number24
DOIs
StatePublished - 1994
Externally publishedYes

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Electronic structure
Density functional theory
scaling
electronic structure

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Order-N methods in self-consistent density-functional calculations. / Hierse, W.; Stechel, Ellen.

In: Physical Review B, Vol. 50, No. 24, 1994, p. 17811-17819.

Research output: Contribution to journalArticle

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