Shell-correction and orbital-free density-functional methods for finite systems

Details Shell-correction and orbital-free density-functional methods for finite systems Shell-correction and orbital-free density-functional methods for finite systems

2010-04-20

arxiv.org/abs/1004.3536v1

Physics

Condensed Matter

Materials Science

47 pages with 17 figures. Contributed chapter in the book "Recent Advances in Orbital-Free Density Functional Theory," Yan Ale

Scientific paper

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.

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