Theory and applications of the stress density

Details Theory and applications of the stress density Theory and applications of the stress density

1999-07-23

arxiv.org/abs/cond-mat/9907360v2

Physics

Condensed Matter

Materials Science

RevTeX 10 pages, embedded figures

Scientific paper

10.1103/PhysRevB.61.8433

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.

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