Exchange-correlation kernel in time-dependent density functional theory derived from many-body theory

被引:1
作者
Karlsson, K [1 ]
Aryasetiawan, F
机构
[1] Hogskolan Skovde, Dept Nat Sci, S-54128 Skovde, Sweden
[2] AIST, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan
来源
INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2004年 / 18卷 / 07期
关键词
optical absorption; excitonic effects; Bethe-Salpeter equation (BSE); time dependent density functionaltheory (TDDFT);
D O I
10.1142/S0217979204024537
中图分类号
O59 [应用物理学];
学科分类号
摘要
We derive a simplified Bethe-Salpeter equation for calculating optical absorption based on the assumption of a local electron-hole interaction. The original four-point equation for the kernel is reduced to a two-point one. A connection to the exchange-correlation kernel in time-dependent density functional theory can be established. The resulting f(xc) is found to be -W/2 where W contains only the short-range (local) part of the Coulomb screened interaction. This simple approximation was successfully applied to optical absorption spectra of some excitonic crystals, reproducing not only the continuum excitons but also the bound ones.
引用
收藏
页码:1055 / 1067
页数:13
相关论文
共 42 条
[21]   Electronic excitations: density-functional versus many-body Green's-function approaches [J].
Onida, G ;
Reining, L ;
Rubio, A .
REVIEWS OF MODERN PHYSICS, 2002, 74 (02) :601-659
[22]   AB-INITIO CALCULATIONS OF THE QUASI-PARTICLE AND ABSORPTION-SPECTRA OF CLUSTERS - THE SODIUM TETRAMER [J].
ONIDA, G ;
REINING, L ;
GODBY, RW ;
DELSOLE, R ;
ANDREONI, W .
PHYSICAL REVIEW LETTERS, 1995, 75 (05) :818-821
[23]   Excitation energies from time-dependent density-functional theory [J].
Petersilka, M ;
Gossmann, UJ ;
Gross, EKU .
PHYSICAL REVIEW LETTERS, 1996, 76 (08) :1212-1215
[24]  
Pines D., 1963, Elementary Excitations in Solids Benjamin
[25]   Excitonic effects in solids described by time-dependent density-functional theory [J].
Reining, L ;
Olevano, V ;
Rubio, A ;
Onida, G .
PHYSICAL REVIEW LETTERS, 2002, 88 (06) :4-066404
[26]   A density functional study of the optical spectra and nonlinear optical properties of heteroleptic tetrapyrrole sandwich complexes: The porphyrinato-porphyrazinato-zirconium(IV) complex as a case study [J].
Ricciardi, G ;
Rosa, A ;
van Gisbergen, SJA ;
Baerends, EJ .
JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (03) :635-643
[27]   OPTICAL CONSTANTS OF MAGNESIUM OXIDE AND LITHIUM FLUORIDE IN FAR ULTRAVIOLET [J].
ROESSLER, DM ;
WALKER, WC .
JOURNAL OF THE OPTICAL SOCIETY OF AMERICA, 1967, 57 (06) :835-&
[28]   Electron-hole excitations in semiconductors and insulators [J].
Rohlfing, M ;
Louie, SG .
PHYSICAL REVIEW LETTERS, 1998, 81 (11) :2312-2315
[29]   DENSITY-FUNCTIONAL THEORY FOR TIME-DEPENDENT SYSTEMS [J].
RUNGE, E ;
GROSS, EKU .
PHYSICAL REVIEW LETTERS, 1984, 52 (12) :997-1000
[30]   Generalized Kohn-Sham schemes and the band-gap problem [J].
Seidl, A ;
Gorling, A ;
Vogl, P ;
Majewski, JA ;
Levy, M .
PHYSICAL REVIEW B, 1996, 53 (07) :3764-3774