Schedule Apr 16, 1999
Nonlinear response in conjugated carbon molecules
Stan van Gisbergen, Vrije Universiteit
We recently found [Champagne et al. J. Chem. Phys. 109, 10489 (1998)] incorrect behaviour in LDA/GGA calculations on linear and nonlinear optical properties of long molecular chains. The presents sheets roughly cover the material of the paper S.J.A. van Gisbergen et al. Phys. Rev. Lett. 83 (1999) 694. The LDA error is related to a linear term which occurs in the exact vxc, but not in LDA, for a system in an external electric field. In this talk, an analysis is performed on this linear term. We consider the origin of it, and the mechanism through which it arises in the Krieger-Li-Iafrate potential. The last few sheets discuss a new model for approximating vxc, with applications to various molecular response properties in mind. The initial results are very encouraging.

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