Electric Field Dependence of the Exchange-Correlation Potential in Molecular Chains
- 26 July 1999
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 83 (4) , 694-697
- https://doi.org/10.1103/physrevlett.83.694
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.Keywords
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