Theory and applications of the stress density

Abstract

Drawing on the theory of quantum mechanical stress, we introduce the stress density in density functional theory. In analogy with the Chetty-Martin energy density, the stress density provides a spatial resolution of the contributions to the integrated macroscopic stress tensor. We give specific prescriptions for a practical and efficient implementation in the plane wave ultrasoft pseudopotential method within the local-density approximation. We demonstrate the abilities of the stress density studying a set of representative test cases from surface and interface physics. In perspective, the stress density emerges as vastly more powerful and predictive than the integrated macroscopic stress.

RevTeX 10 pages, embedded figures

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