2005/03/31 by R. Takayama, Takeo Hoshi, T. Hoshi +6
Physics and Astronomy · #Magnetic properties of thin films #Quantum and electron transport phenomena #Surface and Thin Film Phenomena #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.73.165108
published as Phys. Rev. B 73, 165108 (2006) · 10 pages, 9 figures. To appear in Phys. Rev. B. A PDF file with better graphics is available at http://fujimac.t.u-tokyo.ac.jp/lses/
arxiv created 2006/04/03 · openalex publication_date 2006/04/07 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
A linear algebraic method named the shifted conjugate-orthogonal conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the density matrix without calculating eigenstates. The problem is reduced to independent linear equations at many energy points and the calculation is actually carried out only for a single energy point. The method is robust against the round-off error and the calculation can reach the machine accuracy. With the observation of residual vectors, the accuracy can be controlled, microscopically, independently for each element of the Green's function, and dynamically, at each step in dynamical simulations. The method is applied to both a semiconductor and a metal.