Linear - scaling parallel algorithms for the first principles treatment of metals ✩ Stuart

Orbital-free kinetic energy density functionals provide the means to accurately simulate the behavior of simple sp-band metals, on a length scale currently unparalleled by other ab initio methods. We present some technical aspects of the efficient parallel implementation of kinetic energy functionals, including a functional with a recently developed density-dependent response kernel that provides a good description of metal surfaces. We further illustrate the ability of this new functional to treat finite metallic systems by examining the metal-insulator transition in a 2-dimensional array of metal quantum dots.  2000 Elsevier Science B.V. All rights reserved. PACS: 71.15.Mb; 73.61.-r; 61.46.+w