title: A full implementation of the response iteration scheme for density functional calculations.
abstract: We describe the implementation of the response algorithm for solving the Kohn-Sham equations and equations of similar structure that appear frequently in calculations of the structure of inhomogeneous many-body systems. The algorithm solves directly for the (spin) density. We have implemented the method for arbitrary geometries in a way that does not need the explicit calculation of unoccupied states. We apply the method to the two sample molecules C6H6 and C60, as well as to the metal clusters Mg30 and Na40. Starting from very rough guesses for the initial electron density, convergence is reached significantly faster than with previous update algorithms.
authors: Department of Physics, University at Buffalo SUNY, Buffalo, New York 14260, USA.
authors: Eckhard
authors: E
authors: Krotscheck
authors: Michael
authors: M
authors: Liebrecht
mesh_terms: D000465:Algorithms; D001554:Benzene / Q000737:chemistry*; D004583:Electrons; D037741:Fullerenes / Q000737:chemistry*; D008274:Magnesium / Q000737:chemistry*; D011789:Quantum Theory; D012964:Sodium / Q000737:chemistry*
chemical_list: D037741:Fullerenes; D012964:Sodium; D008274:Magnesium; D001554:Benzene; C069837:fullerene C60