Electric field dependence of the exchange-correlation potential in molecular chains

Abstract

Density functional calculations on the (non)linear optical properties of conjugated molecular chains using currently popular exchange-correlation (xc) potentials give overestimations of several orders of magnitude. By analyzing “exact” and Krieger-Li-Iafrate xc potentials, the error is traced back to an incorrect electric field dependence of the “response part” of the xc potential in local and gradient-corrected density approximations, which lack a linear term counteracting the applied electric field. © 1999 The American Physical Society.