A new numerical algorithm for the analytic continuation of Green's functions

Vincent D. Natoli, Morrel H. Cohen, Bengt Fornberg

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

The need to calculate the spectral properties of a Hermitian operator H frequently arises in the technical sciences. A common approach to its solution in volves the construction of the Green's function operator G(z) = [z - H]-1 in the complex z plane. For example, the energy spectrum and other physical properties of condensed matter systems can often be elegantly and naturally expressed in terms of the Kohn-Sham Green's functions. However, the nonanalyticity of resolvents on the real axis makes them difficult to compute and manipulate. The Herglotz property of a Green's function allows one to calculate it along an arc with a small but finite imaginary part, i.e., G(x + iy), and then to continue it to the real axis to determine quantities of physical interest. In the past, finite-difference techniques have been used for this continuation. We present here a fundamentally new algorithm based on the fast Fourier transform which is both simpler and more effective.

Original languageEnglish (US)
Pages (from-to)99-108
Number of pages10
JournalJournal of Computational Physics
Volume126
Issue number1
DOIs
StatePublished - Jan 1 1996
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Numerical Analysis
  • Modeling and Simulation
  • Physics and Astronomy (miscellaneous)
  • Physics and Astronomy(all)
  • Computer Science Applications
  • Computational Mathematics
  • Applied Mathematics

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