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

Unit of theoretical and structural physico-chemistry

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	694-697
Number of pages	4
Journal	Physical review letters
Volume	83
Issue number	4
Publication status	Published - 26 Jul 1999

Cite this

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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",

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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

Abstract

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