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

被引：347

作者：

van Gisbergen, SJA

Schipper, PRT

Gritsenko, OV

Baerends, EJ

Snijders, JG

Champagne, B

Kirtman, B

机构：

[1] Vrije Univ Amsterdam, Theoret Chem Sect, NL-1081 HV Amsterdam, Netherlands

[2] Univ Groningen, Ctr Mat Sci, NL-9747 AG Groningen, Netherlands

[3] Fac Univ Notre Dame Paix, Lab Chim Theor Appliquee, B-5000 Namur, Belgium

[4] Univ Calif Santa Barbara, Dept Chem, Santa Barbara, CA 93106 USA

来源：

PHYSICAL REVIEW LETTERS | 1999年 / 83卷 / 04期

关键词：

D O I：

10.1103/PhysRevLett.83.694

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页码：694 / 697

页数：4

共 29 条

[1]

ALMBLADH CO, 1985, DENSITY FUNCTIONAL M, P209, DOI DOI 10.1007/978-1-4757-0818-9_8

[2] Polarization-dependent density-functional theory and quasiparticle theory: Optical response beyond local-density approximations [J].