Work

Electric Field Dependence of the Exchange-Correlation Potential in Molecular Chains

Year: 1999

Type: article

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.

Source: Physical Review Letters

DOI: 10.1103/physrevlett.83.694

Authors: S. J. A. van Gisbergen, P. R. T. Schipper, O. V. Gritsenko, E. J. Baerends, J. G. Snijders, B. Champagne, B. Kirtman

Institutions: Vrije Universiteit Amsterdam, University of Groningen, University of Namur, University of California, Santa Barbara

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: bronze

Funder: Fonds De La Recherche Scientifique - FNRS

OpenAlex ID: W2019550041

FWCI: 6.771

Cites: 26

Cited by: 359

Related to: 10