Correcting for the Surface Intrinsic Error in Calculations Done with Current Approximations of the Exchange-Correlation Functional in Density Functional Theory
Surface and Interface
Sciences Department MS 1415
Sandia National Laboratories, Albuquerque, NM 87185-1415
Recently a correction procedure for the surface intrinsic error in density functional theory based calculations has been presented [1]. We present in detail the current status on our work to use this procedure for correcting calculations on real systems, done with current approximations of the exchange-correlation functional such as the local density approximation (LDA) and general gradient approximations (GGAs). This correction procedure has been used to successfully correct LDA and GGA results for vacancy formation energies in Al, Pt, Pd, and Mo and the work of adhesion of the Pd(111)/a-alumina system (see presentations by Thomas R. Mattsson and Dwight R. Jennison).
At this stage the scheme consists of two steps:
1) The definition of a reference system where the surface intrinsic error is known to a high degree of accuracy.
2) A mapping from the real system density to appropriate density related parameters of the reference system.
We are using results from the well-studied jellium surface model to construct the reference system. We will discuss the appropriateness of this reference system and how to perform the mapping from real system densities to the bulk density of the jellium surface model, the sole density related parameter of this reference system.
Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy
under Contract DE-AC04-94AL85000.
[1] A. E. Mattsson and W. Kohn, Journal of Chemical Physics 115, 3441 (2001).