Self-interaction correction with Wannier functions

Partly occupied Wannier functions.

We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs possess improved symmetry and localization properties achieved through a bonding-antibonding closing procedure. We demonstrate the equivalence between bonding-antibonding closure and the mini...

Generalized Wannier Functions

We consider single particle Schrodinger operators with a gap in the energy spectrum. We construct a countable set of exponentially decaying functions, which form a complete, orthonormal basis set for the states below the spectral gap. Each such function is localized near a closed surface. Estimates on the exponential decay rate and a discussion of the geometry of these surfaces is included.

Interaction and self-correction

In this paper, I address the question of how to account for the normative dimension involved in conceptual competence in a naturalistic framework. First, I present what I call the naturalist challenge (NC), referring to both the phylogenetic and ontogenetic dimensions of conceptual possession and acquisition. I then criticize two models that have been dominant in thinking about conceptual compe...

Effect of self-interaction correction

Twenty-four different local and gradient-corrected density functional methods were used in a study of the reaction H + Hz-+ H2 + H. Barrier heights were calculated with a large basis set. The results were compared to those obtained by ab initio methods and experiment. It was found that conventional Kohn-Sham methods consistently and significantly underestimate the reaction barrier. In particula...

Partly occupied Wannier functions: Construction and applications