Exchange-correlation kernel in time-dependent density functional theory

被引:27
作者
Aryasetiawan, F
Gunnarsson, O
机构
[1] AIST, Res Inst Computat Sci, 1-1-1 Umezono,Tsukuba Central 2, Tsukuba, Ibaraki 305 8568, Japan
[2] Max Planck Inst Festkorperforsch, D-70506 Stuttgart, Germany
关键词
D O I
10.1103/PhysRevB.66.165119
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
In time-dependent density-functional theory, an important quantity is the exchange-correlation kernel whose knowledge allows for the calculations of the excitation spectrum of electronic systems. In most applications, the exchange-correlation kernel is approximated by the adiabatic local-density approximation, ignoring the frequency dependence and nonlocality. To gain insight into the nature of the exact exchange-correlation kernel, we have considered a two-dimensional one-band Hubbard model. The calculated exact exchange-correlation kernel reveals a number of striking features. It has a weak energy dependence up to the main excitation energy. On the other hand, the exact kernel shows a strong energy dependence in energy regions, where there are many-body excitations that are not contained in the local-density approximation, even though these excitations have small weight. It is found that a static approximation can well reproduce the main excitation peaks, but the satellite structures arising from many-body interaction are unlikely to be accounted for with a static approximation.
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页码:1 / 7
页数:7
相关论文
共 23 条
[1]   Excitation energies from time-dependent density-functional formalism for small systems [J].
Aryasetiawan, F ;
Gunnarsson, O ;
Rubio, A .
EUROPHYSICS LETTERS, 2002, 57 (05) :683-689
[2]   Time-dependent density-functional determination of arbitrary singlet and triplet excited-state potential energy surfaces: Application to the water molecule [J].
Cai, ZL ;
Tozer, DJ ;
Reimers, JR .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (17) :7084-7096
[3]   Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold [J].
Casida, ME ;
Jamorski, C ;
Casida, KC ;
Salahub, DR .
JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (11) :4439-4449
[4]  
Casida ME, 1995, RECENT ADV DENSITY F
[5]  
Fetter A. L., 1971, QUANTUM THEORY MANY
[6]  
GONZE X, UNPUB
[7]   Excitation energies of dissociating H2:: A problematic case for the adiabatic approximation of time-dependent density functional theory [J].
Gritsenko, OV ;
van Gisbergen, SJA ;
Görling, A ;
Baerends, EJ .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (19) :8478-8489
[8]  
Gross EKU, 1996, TOP CURR CHEM, V181, P81
[9]   LOCAL DENSITY-FUNCTIONAL THEORY OF FREQUENCY-DEPENDENT LINEAR RESPONSE [J].
GROSS, EKU ;
KOHN, W .
PHYSICAL REVIEW LETTERS, 1985, 55 (26) :2850-2852
[10]   DENSITY-FUNCTIONAL TREATMENT OF AN EXACTLY SOLVABLE SEMICONDUCTOR MODEL [J].
GUNNARSSON, O ;
SCHONHAMMER, K .
PHYSICAL REVIEW LETTERS, 1986, 56 (18) :1968-1971