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

S. J. A. van Gisbergen; P. R. T. Schipper; O. V. Gritsenko; Evert Jan Baerends; J. G. Snijders; Benoı̂t Champagne; Bernard Kirtman

doi: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 re potentials, the error is traced back to an incorrect electric field dependence of the "response part" of the re potential in local and gradient-corrected density approximations, which lack a linear term counteracting the applied electric field.

Keywords

Electric fieldPhysicsField (mathematics)Linear correlationElectric field gradientConjugated systemElectric potentialStatistical physicsCondensed matter physicsQuantum mechanicsNuclear magnetic resonanceMathematicsPolymerVoltageStatistics

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Publication Info

Year: 1999
Type: article
Volume: 83
Issue: 4
Pages: 694-697
Citations: 357
Access: Closed

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APA Style

                            
                                
                                    S. J. A. van Gisbergen, 
                                
                                    P. R. T. Schipper, 
                                
                                    O. V. Gritsenko
                                
                                et al.
                            
                            (1999). 
                            Electric Field Dependence of the Exchange-Correlation Potential in Molecular Chains. 
                            Physical Review Letters
                            , 83
                            (4)
                            , 694-697.
                            https://doi.org/10.1103/physrevlett.83.694
                        

Identifiers

DOI: 10.1103/physrevlett.83.694