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Functionals: Surface Intrinsic Error

A calculator to estimate a correction for the surface intrinsic error.

The surface intrinsic error and methods to correct for it are discussed in the following articles:

  • A crude correction for the surface intrinsic error present in calculations of the mono vacancy formation energy is described in "Vacancies in Metals: From First-Principles Calculations to Experimental Data", Carling et al, PRL 85, 3862 (2000).

  • A theory developed to correct for the surface intrinsic error is first discussed in "An energy functional for surfaces", Ann E. Mattsson and Walter Kohn, JCP 115, 3441 (2001).

  • The theory is further developed and used in "Calculating the vacancy formation energy in metals: Pt, Pd, and Mo", Thomas R. Mattsson and Ann E. Mattsson, PRB 66, 214110 (2002). The formulas for calculating the surface intrinsic error presented in this paper are implemented into the web calculator mentioned above.

  • A more elaborate example is how to correct the calculation of the work of adhesion of alpha-alumina on Pd presented in "Computing Accurate Surface Energies and the Importance of Electron Self-Energy in Metal/Metal-Oxide Adhesion", Ann E. Mattsson and Dwight R. Jennison, Surf. Sci. Lett. 520, L611 (2002).

Some of the material in these publications are summarized in this slideshow

Reprints of all publications above are available from http://www.cs.sandia.gov/~aematts/publicationlist.html.

More thorough documentation will be provided later. Please check back.



Maintained by: Ann Mattsson
Modified on: December 15, 2014