Linear-scaling subspace-iteration algorithm with optimally localized nonorthogonal wave functions for Kohn-Sham density functional theory

C. J. García-Cervera, Jianfeng Lu, Yulin Xuan, E. Weinan

Research output: Contribution to journalArticlepeer-review

32 Scopus citations

Abstract

We present a linear-scaling method for electronic structure computations in the context of Kohn-Sham density functional theory (DFT). The method is based on a subspace iteration, and takes advantage of the nonorthogonal formulation of the Kohn-Sham functional, and the improved localization properties of nonorthogonal wave functions. A one-dimensional linear problem is presented as a benchmark for the analysis of linear-scaling algorithms for Kohn-Sham DFT. Using this one-dimensional model, we study the convergence properties of the localized subspace-iteration algorithm presented. We demonstrate the efficiency of the algorithm for practical applications by performing fully three-dimensional computations of the electronic density of alkane chains.

Original languageEnglish (US)
Article number115110
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number11
DOIs
StatePublished - Mar 3 2009

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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