Many-body diagrammatic expansion in a Kohn-Sham basis: Implications for time-dependent density functional theory of excited states

被引：60

作者：

Tokatly, IV ^{[1
]}

Pankratov, O ^{[1
]}

机构：

[1] Univ Erlangen Nurnberg, Lehrstuhl Theoret Feskorperphys, D-91054 Erlangen, Germany

来源：

PHYSICAL REVIEW LETTERS | 2001年 / 86卷 / 10期

关键词：

D O I：

10.1103/PhysRevLett.86.2078

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We formulate diagrammatic rules for many-body perturbation theory which uses Kohn-Sham Green's functions as basic propagators. The diagram technique allows one to study the properties of the dynamic nonlocal exchange-correlation (xc) kernel f(xc). We show that the spatial nonlocality of f(xc) is strongly frequency dependent. In particular, in extended systems the nonlocality range diverges at the excitation energies. This divergency is related to the discontinuity of the re potential.

引用

页码：2078 / 2081

页数：4

共 50 条

[31] Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems
Tkatchenko, Alexandre
von Lilienfeld, O. Anatole
PHYSICAL REVIEW B, 2008, 78 (04)
[32] Many-Body Quantum Dynamics by the Reduced Density Matrix Based on Time-Dependent Density-Functional Theory
Nazarov, Vladimir U.
PHYSICAL REVIEW LETTERS, 2019, 123 (09)
[33] Adiabatic approximation within time-dependent density functional theory using inversion of the ground-state spin-density Kohn-Sham formalism
Dreissigacker, Ingo
Lein, Manfred
CHEMICAL PHYSICS, 2011, 391 (01) : 143 - 146
[34] Exchange-correlation kernel in time-dependent density functional theory derived from many-body theory
Karlsson, K
Aryasetiawan, F
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2004, 18 (07): : 1055 - 1067
[35] Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory
Grimme, Stefan
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2006, 45 (27) : 4460 - 4464
[36] Dynamic evolution of Kohn-Sham electron density in the real-time domain with finite basis expansion
Hu, AG
Woo, TK
CHEMPHYSCHEM, 2005, 6 (04) : 655 - 662
[37] THEORY OF TIME-DEPENDENT CORRELATIONS IN MANY-BODY SYSTEMS
ALTENBERGER, AR
ACTA PHYSICA POLONICA A, 1977, 52 (03) : 345 - 354
[38] Time-dependent internal density functional theory formalism and Kohn-Sham scheme for self-bound systems (vol 80, 054614, 2009)
Messud, Jeremie
PHYSICAL REVIEW C, 2010, 82 (02):
[39] Comment on "Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework"
Proetto, C. R.
PHYSICAL REVIEW A, 2013, 88 (05):
[40] Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn-Sham Orbitals and the Amount of Nonlocal Hartree-Fock Exchange in Time-Dependent Density Functional Theory
Plotner, Jurgen
Tozer, David J.
Dreuw, Andreas
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (08) : 2315 - 2324

← 1 2 3 4 5 →