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

S. J A Van Gisbergen; P. R T Schipper; O. V. Gritsenko; E. J. Baerends; J. G. Snijders; B. Champagne; B. Kirtman

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

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

Unite de recherche en chimie physique, theorique et structurale

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

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.

langue originale	Anglais
Pages (de - à)	694-697
Nombre de pages	4
journal	Physical review letters
Volume	83
Numéro de publication	4
Etat de la publication	Publié - 26 juil. 1999

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title = "Electric field dependence of the exchange-correlation potential in molecular chains",

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.",

author = "{Van Gisbergen}, {S. J A} and Schipper, {P. R T} and Gritsenko, {O. V.} and Baerends, {E. J.} and Snijders, {J. G.} and B. Champagne and B. Kirtman",

year = "1999",

month = jul,

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pages = "694--697",

journal = "Physical review letters",

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T1 - Electric field dependence of the exchange-correlation potential in molecular chains

AU - Van Gisbergen, S. J A

AU - Schipper, P. R T

AU - Gritsenko, O. V.

AU - Baerends, E. J.

AU - Snijders, J. G.

AU - Champagne, B.

AU - Kirtman, B.

PY - 1999/7/26

Y1 - 1999/7/26

N2 - 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.

AB - 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.

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M3 - Article

AN - SCOPUS:3343023108

SN - 0031-9007

VL - 83

SP - 694

EP - 697

JO - Physical review letters

JF - Physical review letters

IS - 4

ER -

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

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