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

TL;DR

This paper reviews the shell-correction method's application in orbital-free density functional theory, demonstrating its ability to incorporate quantum effects and improve computational efficiency for finite systems like clusters and nanowires.

Contribution

It introduces the DFT-SCM approach, adapting the shell-correction method to enhance orbital-free DFT accuracy for finite systems.

Findings

DFT-SCM improves accuracy over Thomas-Fermi functionals

Quantum interference effects are incorporated effectively

Application to metal clusters and nanowires demonstrated

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.