Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk Cu

Narasimhan, Shobhana ; De Gironcoli, Stefano (2003) Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk Cu Bulletin of Materials Science, 26 (1). pp. 75-78. ISSN 0250-4707

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Official URL: http://doi.org/10.1007/BF02712790

Related URL: http://dx.doi.org/10.1007/BF02712790

Abstract

As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is desirable to have a clear picture of the errors introduced by currently popular approximate exchange-correlation functionals. We have performed ab initio density functional theory and density functional perturbation theory calculations to investigate the thermal properties of bulk Cu, using both the local density approximation (LDA) and the generalized gradient approximation (GGA). Thermal effects are treated within the quasiharmonic approximation. We find that the LDA and GGA errors for anharmonic quantities are an order of magnitude smaller than for harmonic quantities; we argue that this might be a general feature. We also obtain much closer agreement with experiment than earlier, more approximate calculations.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
ID Code:123257
Deposited On:09 Sep 2021 09:45
Last Modified:09 Sep 2021 09:45

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