Linear-scaling parallel algorithms for the first principles treatment of metals

Stuart C. Watson, Emily A. Carter

Research output: Contribution to journalArticle

62 Scopus citations

Abstract

Orbital-free kinetic energy density functionals provide the means to accurately simulate the behavior of simple sp-band metals, on a length scale currently unparalleled by other ab initio methods. We present some technical aspects of the efficient parallel implementation of kinetic energy functionals, including a functional with a recently developed density-dependent response kernel that provides a good description of metal surfaces. We further illustrate the ability of this new functional to treat finite metallic systems by examining the metal-insulator transition in a 2-dimensional array of metal quantum dots.

Original languageEnglish (US)
Pages (from-to)67-92
Number of pages26
JournalComputer Physics Communications
Volume128
Issue number1
DOIs
StatePublished - Jun 9 2000
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Hardware and Architecture
  • Physics and Astronomy(all)

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