Non-empirical atomic potentials for ground state calculations of polymers

  • G. Nicolas
  • Ph. Durand
  • L. A. Burke
II. Theoretical Approaches for Ordered Systems
Part of the Lecture Notes in Physics book series (LNP, volume 113)


Our preliminary test calculations show the ability of a very simple effective Hamiltonian to produce ab-initio quality results for calculations on polyethylene T. Similar simple models could be determined for other polymers. The most important point is that the general methodology presented in this paper is able to provide many possibilities for constructing other one and two-electron effective Hamiltonians for accurate band structure calculations of polymers. In contrast with the semi-empirical methods, these methods will have a well defined theoretical status and their range of applicability will be clearly recognized. The simple model presented in this paper can be considered as the prototype of these methods.


Effective Potential Band Structure Calculation Atomic Potential Ground State Calculation Preliminary Test Calculation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer-Verlag 1980

Authors and Affiliations

  • G. Nicolas
    • 1
  • Ph. Durand
    • 1
  • L. A. Burke
    • 2
  1. 1.Laboratoire de Physique QuantiqueUniversité Paul SabatierToulouse CédexFrance
  2. 2.Laboratoire de Chimie Théorique AppliquéeFacultés Universitaires N.D. de la PaixNamurBelgium

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