Chapter 7: Shell-correction and orbital-free density-functional methods for finite systems

DOI10.1142/9789814436731_0007MaRDI QIDQ4591470zbMATH OpenOpenAlexFDO

Authors Constantine Yannouleas, Uzi Landman

Publication date 17 November 2017

Published in Recent Progress in Orbital-free Density Functional Theory (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1004.3536

zbMATH Keywords

kinetic-energy denstiy functionalKohn-Sham equationorbital-free density-functional methods

Mathematics Subject Classification ID

NLS equations (nonlinear Schrödinger equations) (35Q55) PDEs in connection with statistical mechanics (35Q82) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Nuclear physics (81V35) Quantum equilibrium statistical mechanics (general) (82B10) Statistical mechanics of metals (82D35) Quantum waveguides, quantum wires (82D77) Statistical mechanics of nanostructures and nanoparticles (82D80)

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.

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