Operator Newton iterative convergence for time dependent density functional theory

Joseph W Jerome*

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

In a recent publication, the author has established the existence of a unique weak solution of the initial/boundaryvalue problem for a closed quantum system modeled by time dependent density function theory (TDDFT). We describe a Newton iteration, based upon the technique used to prove (unique) existence for the TDDFT model.We show that successive approximation at the operator level, based upon the evolution operator, is sufficient to obtain a 'starting iterate' for Newton's method. We discuss the so-called quadratic convergence associated with Newton's method. In the process, we obtain a Kantorovich type theorem for TDDFT.

Original languageEnglish (US)
Title of host publication18th International Workshop on Computational Electronics, IWCE 2015
PublisherInstitute of Electrical and Electronics Engineers Inc.
ISBN (Electronic)9780692515235
DOIs
StatePublished - Oct 19 2015
Event18th International Workshop on Computational Electronics, IWCE 2015 - West Lafayette, United States
Duration: Sep 2 2015Sep 4 2015

Other

Other18th International Workshop on Computational Electronics, IWCE 2015
CountryUnited States
CityWest Lafayette
Period9/2/159/4/15

Keywords

  • Approximation methods
  • Convergence
  • Correlation
  • Density functional theory
  • Mathematical model
  • Newton method
  • Presses

ASJC Scopus subject areas

  • Electrical and Electronic Engineering
  • Computational Mechanics
  • Electronic, Optical and Magnetic Materials

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