B. Champagne

B. Kirtman

C. O. Almbladh

D. H. Mosley

D. M. Bishop

D. Vanderbilt

E. J. Baerends

G. Ortiz

J. B. Krieger

J. D. Talman

J. G. Snijders

O. V. Gritsenko

P. Hohenberg

P. R. T. Schipper

R. M. Martin

R. Resta

R. van Leeuwen

R. W. Godby

S. J. A. van Gisbergen

T. T. Toto

W. G. Aulbur

W. Kohn

X. Gonze

van Gisbergen, S.J.A.

Schipper, P.R.T.

Gritsenko, O.V.

Baerends, E.J.

Snijders, J.G.

Champagne, B

Kirtman, B.

Dissertations of the University of Groningen

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

University of Groningen

Proceedings - University of Groningen

Gisbergen, S.J.A. van

Champagne, B.

DSpace at VU

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

NARCIS 

ARTS repository - University of Groningen

Crossref

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

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.</p

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

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Dissertations of the University of Groningen

Dissertations of the University of Groningen

University of Groningen

Proceedings - University of Groningen

DSpace at VU

NARCIS

ARTS repository - University of Groningen

ARTS repository - University of Groningen

Crossref

Repository of the University of Namur