Multiscale simulations in simple metals: A density-functional-based methodology

Nicholas Choly, Gang Lu, E. Weinan, Efthimios Kaxiras

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102 Scopus citations


We present a formalism for coupling a density-functional-theory-based quantum simulation to a classical simulation for the treatment of simple metallic systems. The formalism is applicable to multiscale simulations in which the part of the system requiring quantum-mechanical treatment is spatially confined to a small region. Such situations often arise in physical systems where chemical interactions in a small region can affect the macroscopic mechanical properties of a metal. We describe how this coupled treatment can be accomplished efficiently, and we present a coupled simulation for a bulk aluminum system.

Original languageEnglish (US)
Article number094101
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number9
StatePublished - Mar 1 2005

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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