Quantum-mechanical theory of stress and force

Abstract

The stress theorem presented previously by the present authors is derived in detail and is related to the virial and force theorems. Stress fields are considered in two alternative forms, both of which give the same macroscopic stress and forces on nuclei when integrated over appropriate surfaces. A crucial concept is interactions that ‘‘cross’’ surfaces. Explicit forms of the stress field within the local-density approximation are given, together with a generalization of the approximate Liberman form for pressure. Reciprocal-space expressions and ab initio calculations are considered in detail in an accompanying paper.