Abstract
We generalize the Nielsen-Martin stress theorem beyond the local-density approximation (LDA) and present an alternative derivation of the whole theorem. We show that the exchange-correlation stress becomes anisotropic in the most general case: its explicit form is given within a gradient-corrected (GC) scheme. As a test implementation, we use the generalized theorem to achieve fast structural optimization in crystalline Se. In this material LDA predicts a rather poor structure period. Our GC calculation is in much better agreement with the experiment.
- Received 12 April 1994
DOI:https://doi.org/10.1103/PhysRevB.50.4327
©1994 American Physical Society