Geometric formulation of quantum stress fields

Article

关键词: ENERGY DENSITY;    MOLECULAR-DYNAMICS;    SOLID HYDROGEN;    SURFACE STRESS;    RECONSTRUCTION;    TRANSITIONS;    MECHANISM;    DOMAINS;    SYSTEMS;   

DOI  :  10.1103/PhysRevB.65.224117

来源: SCIE

【 摘 要 】

We present a derivation of the stress field for an interacting quantum system within the framework of local-density-functional theory. The formulation is geometric in nature, and exploits the relationship between the strain tensor field and Riemannian metric tensor field. Within this formulation, we demonstrate that the stress field is unique up to a single ambiguous parameter. The ambiguity is due to the nonunique dependence of the kinetic energy on the metric tensor. To illustrate this formalism, we compute the pressure field for two phases of solid molecular hydrogen. Furthermore, we demonstrate that qualitative results obtained by interpreting the hydrogen pressure field are not influenced by the presence of the kinetic ambiguity.

【 授权许可】

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