Physics – Condensed Matter – Materials Science
Scientific paper
2004-04-17
Physics
Condensed Matter
Materials Science
15 pages, 7 figures
Scientific paper
10.1103/PhysRevB.71.094101
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.
Weinan E.
Choly Nicholas
Kaxiras Efthimios
Lu Gang
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