The Fourier space restricted Hartree-Fock method for the electronic structure calculation of linear poly(tetrafluoroethylene)

Joseph G. Fripiat, Franck E. Harris

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Abstract

Building on the pioneering work of Jean-Marie André and working in the laboratory he founded, the authors have developed a code called FT-1D to make Hartree-Fock electronic structure computations for stereoregular polymers using Ewald-type convergence acceleration methods. That code also takes full advantage of all line-group symmetries to calculate only the minimal set of two-electron integrals and to optimize the computation of the Fock matrix. The present communication reports a benchmark study of the FT-1D code using polytetrafluoroethylene (PTFE) as a test case. Our results not only confirm the algorithmic correctness of the code through agreement with other studies where they are applicable, but also show that the use of convergence acceleration enables accurate results to be obtained in situations where other widely-used codes (e.g., PLH and Crystal) fail. It is also found that full attention to the line-group symmetry of the PTFE polymer leads to an increase of between one and two orders of magnitude in the speed of computation. The new code can therefore be viewed as extending the range of electronic-structure computations for stereoregular polymers beyond the present scope of the successful and valuable code Crystal.

Translated title of the contributionLa méthode Restricted Hartree-Fock appliquée au calcul de la structure électronique des chaines poly(tétrafluoroéthylène)
Original languageEnglish
Pages (from-to)1355-1362
Number of pages8
JournalSCIENCE CHINA Chemistry
Volume57
Issue number10
Early online date26 Aug 2014
DOIs
Publication statusPublished - Oct 2014

Keywords

  • band structure
  • Ewald
  • Fourier-space Hartree-Fock
  • lattice sum
  • poly(tetrafluoroethylene)

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