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

2004/04/17 by Nicholas Choly, Gang Lu, Gang Lü +3 · 1 citation
Physics and Astronomy · #Advanced Chemical Physics Studies #Surface and Thin Film Phenomena #Theoretical and Computational Physics #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.71.094101

15 pages, 7 figures

arxiv created 2004/04/17 · openalex publication_date 2005/03/03 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/29

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.

Citations

• Interatomic potentials from first-principles calculations: the force-matching method
• On the limited memory BFGS method for large scale optimization
• QMR: a quasi-minimal residual method for non-Hermitian linear systems
• Lattice resistance and Peierls stress in finite size atomistic dislocation simulations
• Self-Consistent Equations Including Exchange and Correlation Effects

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