有限系统的壳修正和无轨道密度泛函方法
Shell-correction and orbital-free density-functional methods for finite systems
摘要：
基于密度泛函理论（DFT）的无轨道（OF）方法有望显著提高计算速度。在这一领域，精确的动能密度泛函的发展仍然是一个悬而未决的问题。在这一章中，我们回顾了最初应用于核物理的壳层校正方法（SCM，通常称为Strutinsky平均法）及其在DFT背景下的最新表述[Yannouleas和Landman，Phys. Rev. B 48，8376（1993）]。我们通过其早期的应用程序，凝聚态有限系统，包括金属簇，富勒烯，和金属纳米线的DFT-SCM方法。DFT-SCM结合了量子力学干涉效应，从而提供了一个改进相比，使用的F-DFT中的F-Fermi型动能密度泛函。
英文摘要：
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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