1995/01/25 by Eduardo Hernández, E. Hernandez, M. J. Gillan · 1 citation
Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Algorithm #Computer science #Density matrix #Geometry #Linear scale #Materials science #Mathematics #Matrix (chemical analysis) #Physics #Quantum and electron transport phenomena #Quantum mechanics #Range (aeronautics) #Scaling #Space (punctuation) #Statistical physics #Surface and Thin Film Phenomena #cond-mat.mtrl-sci #mtrl-th
paper · pdf · doi:10.1103/physrevb.51.10157
published as Phys. Rev. B 51, 10157 (1995) · 12 pages, REVTeX, 2 figures
arxiv created 1995/01/25 · openalex publication_date 1995/04/15 · openalex created_date 2016/06/24 · arxiv updated 2016/09/07 · openalex updated_date 2026/08/05
An algorithm for first-principles electronic-structure calculations having a computational cost that scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this respect it is related to the technique of Li, Nunes, and Vanderbilt. The density matrix is expressed in terms of localized support functions, and a matrix of variational parameters L_\mathrm\ensuremathα\mathrm\ensuremathβ having a finite spatial range. The total energy is minimized with respect to both the support functions and the L_\mathrm\ensuremathα\mathrm\ensuremathβ parameters. The method is variational and becomes exact as the ranges of the support functions and the L matrix are increased. We have tested the method on crystalline silicon systems containing up to 216 atoms, and we discuss some of these results.