N-scaling algorithm for density-functional calculations of metals and insulators

Ellen Stechel, A. R. Williams, Peter J. Feibelman

Research output: Contribution to journalArticle

92 Citations (Scopus)

Abstract

An algorithm for minimization of the density-functional energy is described that replaces the diagonalization of the Kohn-Sham Hamiltonian with block diagonalization into explicit occupied and partially occupied (in metals) subspaces and an implicit unoccupied subspace. The progress reported here represents an important step toward the simultaneous goals of linear scaling, controlled accuracy, efficiency, and transferability. The method is specifically designed to deal with localized, nonorthogonal basis sets to maximize transferability and state-by-state iteration to minimize any charge-sloshing instabilities. It allows the treatment of metals, which is important in itself, and also because the dynamics of ''semiconducting'' systems can result in metallic phases. The computational demands of the algorithm scale as the particle number, permitting applications to problems involving many inequivalent atoms.

Original languageEnglish
Pages (from-to)10088-10101
Number of pages14
JournalPhysical Review B
Volume49
Issue number15
DOIs
Publication statusPublished - 1994

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Density functional theory
Fuel sloshing
Metals
insulators
liquid sloshing
scaling
Hamiltonians
metals
iteration
Atoms
optimization
atoms
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

N-scaling algorithm for density-functional calculations of metals and insulators. / Stechel, Ellen; Williams, A. R.; Feibelman, Peter J.

In: Physical Review B, Vol. 49, No. 15, 1994, p. 10088-10101.

Research output: Contribution to journalArticle

Stechel, Ellen ; Williams, A. R. ; Feibelman, Peter J. / N-scaling algorithm for density-functional calculations of metals and insulators. In: Physical Review B. 1994 ; Vol. 49, No. 15. pp. 10088-10101.
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