Current-density functional theory of the response of solids

被引:52
作者
Maitra, NT [1 ]
Souza, I
Burke, K
机构
[1] Rutgers State Univ, Dept Chem & Chem Biol, Piscataway, NJ 08854 USA
[2] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA
关键词
D O I
10.1103/PhysRevB.68.045109
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The response of an extended periodic system to a homogeneous field (of wave-vector q = 0) cannot be obtained from a q = 0 time-dependent density functional theory (TDDFT) calculation, because the Runge-Gross theorem does not apply. Time-dependent current-density functional theory is needed and demonstrates that one key ingredient missing from TDDFT is the macroscopic current. In the low-frequency limit, in certain cases, density polarization functional theory is recovered and a formally exact expression for the polarization functional is given.
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页数:5
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共 38 条
[1]   Ab initio calculation of excitonic effects in the optical spectra of semiconductors [J].
Albrecht, S ;
Reining, L ;
Del Sole, R ;
Onida, G .
PHYSICAL REVIEW LETTERS, 1998, 80 (20) :4510-4513
[2]   ELECTROMAGNETIC PROPERTIES OF INSULATORS .1. [J].
AMBEGAOKAR, V ;
KOHN, W .
PHYSICAL REVIEW, 1960, 117 (02) :423-431
[3]   Polarization-dependent density-functional theory and quasiparticle theory: Optical response beyond local-density approximations [J].
Aulbur, WG ;
Jonsson, L ;
Wilkins, JW .
PHYSICAL REVIEW B, 1996, 54 (12) :8540-8550
[4]   Calculating molecular electric and magnetic properties from time-dependent density functional response theory [J].
Autschbach, J ;
Ziegler, T .
JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (03) :891-896
[5]   Optical absorption of insulators and the electron-hole interaction: An ab initio calculation [J].
Benedict, LX ;
Shirley, EL ;
Bohn, RB .
PHYSICAL REVIEW LETTERS, 1998, 80 (20) :4514-4517
[6]   Real-space, real-time method for the dielectric function [J].
Bertsch, GF ;
Iwata, JI ;
Rubio, A ;
Yabana, K .
PHYSICAL REVIEW B, 2000, 62 (12) :7998-8002
[7]  
Casida M. E., 1996, RECENT DEV APPL DENS
[8]   Theoretical investigation of the ground and excited states of Coumarin 151 and Coumarin 120 [J].
Cave, RJ ;
Burke, K ;
Castner, EW .
JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (40) :9294-9305
[9]   Current density functional theory for optical spectra: A polarization functional [J].
de Boeij, PL ;
Kootstra, F ;
Berger, JA ;
van Leeuwen, R ;
Snijders, JG .
JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (05) :1995-1999
[10]   DENSITY-FUNCTIONAL THEORY OF MANY-ELECTRON SYSTEMS SUBJECTED TO TIME-DEPENDENT ELECTRIC AND MAGNETIC-FIELDS [J].
GHOSH, SK ;
DHARA, AK .
PHYSICAL REVIEW A, 1988, 38 (03) :1149-1158