Shell-correction and orbital-free density-functional methods for finite systems
نویسندگان
چکیده
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.
منابع مشابه
Accelerating the convergence of the total energy evaluation in density functional theory calculations.
A special feature of the Strutinsky shell correction method (SCM) [D. Ullmo et al., Phys. Rev. B 63, 125339 (2001)] and the recently proposed orbital-corrected orbital-free density functional theory (OO-DFT) [B. Zhou and Y. A. Wang, J. Chem. Phys. 124, 081107 (2006)] is that the second-order corrections are incorporated in the total energy evaluation. In the SCM, the series expansion of the tot...
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