Hydrodynamic approach to time-dependent density functional theory; Response properties of metal clusters

Citation
A. Banerjee et Mk. Harbola, Hydrodynamic approach to time-dependent density functional theory; Response properties of metal clusters, J CHEM PHYS, 113(14), 2000, pp. 5614-5623
Citations number
60
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
113
Issue
14
Year of publication
2000
Pages
5614 - 5623
Database
ISI
SICI code
0021-9606(20001008)113:14<5614:HATTDF>2.0.ZU;2-N
Abstract
Performing electronic structure calculations for large systems, such as nan oparticles or metal clusters, via orbital based Hartree-Fock or Kohn-Sham t heories is computationally demanding. To study such systems, therefore, we have taken recourse to the hydrodynamic approach to time-dependent density- functional theory. In this paper we develop a variation-perturbation method within this theory in terms of the particle and current densities of a sys tem. We then apply this to study the linear and nonlinear response properti es of alkali metal clusters within the spherical jellium background model. (C) 2000 American Institute of Physics. [S0021-9606(00)30638-9].