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

Nicholas Choly·Gang Lu·Weinan E·Efthimios Kaxiras
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Abstract

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.

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Nicholas Choly, Gang Lu, Weinan E, Efthimios Kaxiras. 2004-04-17. Multiscale simulations in simple metals: a density-functional based methodology. https://doi.org/10.1103/physrevb.71.094101

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