Convergence of density functional iterative procedures with a Newton-Raphson algorithm

J. W. Jerome, P. R. Sievert, L. H. Ye, I. G. Kim, Arthur J Freeman

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

State of the art first-principles calculations of electronic structures aim at finding the ground state electronic density distribution. The performance of such methodologies is determined by the effectiveness of the iterative solution of the nonlinear density functional Kohn-Sham equations. We first outline a solution strategy based on the Newton-Raphson method. A form of the algorithm is then applied to the simplest and earliest density functional model, i.e., the atomic Thomas-Fermi model. For the neutral atom, we demonstrate the effectiveness of a charge conserving Newton-Raphson iterative method for the computation, which is independent of the starting guess; it converges rapidly, even for a randomly selected normalized starting density.

Original languageEnglish
Pages (from-to)349-352
Number of pages4
JournalJournal of Computational Electronics
Volume6
Issue number1-3
DOIs
Publication statusPublished - Sep 2007

Fingerprint

Newton-Raphson Algorithm
Newton-Raphson method
Iterative Procedure
Density Functional
newton
First-principles Calculation
Functional Model
Iterative Solution
Electronic Structure
Guess
Iterative methods
Ground state
Electronic structure
Ground State
Thomas-Fermi model
iterative solution
Charge
Electronics
neutral atoms
Converge

Keywords

  • Density functional theory
  • Kohn-Shamsystem
  • Newton-Raphson algorithm
  • Thomas-Fermi model

ASJC Scopus subject areas

  • Computational Theory and Mathematics
  • Electrical and Electronic Engineering

Cite this

Convergence of density functional iterative procedures with a Newton-Raphson algorithm. / Jerome, J. W.; Sievert, P. R.; Ye, L. H.; Kim, I. G.; Freeman, Arthur J.

In: Journal of Computational Electronics, Vol. 6, No. 1-3, 09.2007, p. 349-352.

Research output: Contribution to journalArticle

Jerome, J. W. ; Sievert, P. R. ; Ye, L. H. ; Kim, I. G. ; Freeman, Arthur J. / Convergence of density functional iterative procedures with a Newton-Raphson algorithm. In: Journal of Computational Electronics. 2007 ; Vol. 6, No. 1-3. pp. 349-352.
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