Building on the pioneering work of Jean-Marie Andre 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 pol...Building on the pioneering work of Jean-Marie Andre 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 con- vergence 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 bench- mark study of the FT-1D code using polytetrafluoroethylene （PTFE） as a test case. Our results not only confirm the algorith- mic correctness of the code through agreement with other studies where they are applicable, but also show that the use of con- vergence acceleration enables accurate results to be obtained in situations where other widely-used codes （e.g., PLH and Crys- tal） 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.展开更多
基金FEH was supported by U.S.National Science Foundation Grant PHY-0601758Part of this research has been funded by BELSPO(IAP P7/05 network"Functional Supramolecular Systems")+1 种基金The calculations were performed on the computing facilities of the Consortium deséquipements de Calcul Intensif(CéCI),in particular those of the Plateforme Technologique de Calcul Intensif(PTCI)installed in the University of Namur,for which we gratefully acknowledge financial support of the FNRS-FRFC(Conventions No.2.4.617.07.F and 2.5020.11)the University of Namur
文摘Building on the pioneering work of Jean-Marie Andre 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 con- vergence 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 bench- mark study of the FT-1D code using polytetrafluoroethylene （PTFE） as a test case. Our results not only confirm the algorith- mic correctness of the code through agreement with other studies where they are applicable, but also show that the use of con- vergence acceleration enables accurate results to be obtained in situations where other widely-used codes （e.g., PLH and Crys- tal） 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.
