A Simplified Self-Interaction Correction Method for Covalently Bonded Solids: Application to trans-Polyacetylene

Abstract

Density functional theory (DFT) presents a practical alternative to wave-function based methods in molecular and solid state systems primarily because of the utility of the local approximation. While the success of this approximation was viewed with considerable skepticism in early applications to atoms and molecules, much has been done in the past two decades to construct a sound theoretical basis for that success (Gunnarsson et al., 1976, 1979; Langreth, et al., 1977; Sahni et al., 1988). Nevertheless, there remains a quite justified concern about how far the local approximation can be pushed. The recently developed gradient corrections (Perdew, 1986; Becke, 1988) to the local density approximation (LDA) and a nonlocal, scale-consistent correlation functional (Wilson et al., 1990) are timely advances which should allow approximate DFT to maintain a marketable advantage in the face of concurrent advances in ab-initio methodology.