Constraining density functional approximations to yield self-interaction free potentials

Details Constraining density functional approximations to yield self-interaction free potentials Constraining density functional approximations to yield self-interaction free potentials

2011-07-29

arxiv.org/abs/1107.5900v1

Physics

Condensed Matter

Other Condensed Matter

Scientific paper

Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to constrain the effective local potential to be SI free, even though it may correspond to a total energy that is contaminated with SIs. More specifically, we constrain the screening potential to be the electrostatic potential of a non-negative screening density of N-1 electrons. In this way, the optimal effective potentials exhibit the correct 1/r asymptotic decay resulting in significantly improved one-electron properties.

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