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. Our GC calculation is in much better agreement with the experiment.

Density-functional theory of macroscopic stress - gradient -corrected calculations for crystalline Se

Dal Corso, Andrea;
1994-01-01

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. Our GC calculation is in much better agreement with the experiment.
1994
50
7
4327
4331
http://link.aps.org/doi/10.1103/PhysRevB.50.4327
Dal Corso, Andrea; Resta, R.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/13431
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