Shell-correction and orbital-free density-functional methods for finite systems
Abstract
Orbital-free (OF) methods promise significant speed-up of computations based on density functional theory (DFT). In this field, the development of accurate kinetic-energy density functionals remains an open question. In this chapter we review the shell-correction method (SCM, commonly known as Strutinsky's averaging method) applied originally in nuclear physics and its more recent formulation in the context of DFT [Yannouleas and Landman, Phys. Rev. B 48, 8376 (1993)]. We demonstrate the DFT-SCM method through its earlier applications to condensed-matter finite systems, including metal clusters, fullerenes, and metal nanowires. The DFT-SCM incorporates quantum mechanical interference effects and thus offers an improvement compared to the use of Thomas-Fermi-type kinetic energy density functionals in OF-DFT.
Cite
@article{arxiv.1004.3536,
title = {Shell-correction and orbital-free density-functional methods for finite systems},
author = {Constantine Yannouleas and Uzi Landman},
journal= {arXiv preprint arXiv:1004.3536},
year = {2013}
}
Comments
LATEX, 47 pages with 17 figures. For related publications, see http://www.prism.gatech.edu/~ph274cy/