A Divide-and-Conquer Implementation of the Discrete Variational DFT Method for Large Molecular and Solid Systems

Oliver Warschkow*, John M. Dyke, Donald E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

In this paper a novel density functional theory code is described that implements Yang's divide-and-conquer approach in the framework of the discrete variational method. The primary aim of the software is the rapid computation of approximate electron densities and density of states for a given arrangement of atoms. By using moderately sized grids and compact basis and density fit function sets, a high degree of efficiency is achieved. Through the use of the example of linear alkane chains, it is demonstrated that the performance of the method scales linearly with respect to system size for up to more than 1000 atoms. Details of the implementation are given where emphasis is placed on the approximations made and how linear scaling is achieved. Finally, calculations on some example structures will be presented to survey possible applications of the code.

Original languageEnglish (US)
Pages (from-to)70-89
Number of pages20
JournalJournal of Computational Physics
Volume143
Issue number1
DOIs
StatePublished - Jun 10 1998

Keywords

  • DFT
  • Discrete variational method
  • Divide-and-conquer
  • Linear scaling

ASJC Scopus subject areas

  • Numerical Analysis
  • Modeling and Simulation
  • Physics and Astronomy (miscellaneous)
  • Physics and Astronomy(all)
  • Computer Science Applications
  • Computational Mathematics
  • Applied Mathematics

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