Scattered Wave Calculations for Organic Molecules and Other Open Structures

  • Frank Herman
Part of the NATO Advanced Study Institutes Series book series (NSSB, volume 24)


We will discuss the progress that is currently being made in going beyond the non-overlapping atomic spheres + muffin-tin model, with particular emphasis on open finite structures such as organic molecules. Topics include: replacement of non-overlapping atomic spheres by overlapping spheres, truncated spheres, and other types of atomic cells; introduction of extra spheres; replacement of the bounding sphere by a more snug-fitting surface such as an ellipsoid; scattering by non-spherical potentials and atomic cells; calculation of non-muffin-tin and non-spherical atomic corrections by perturbation theory; redefinition of the uniform intersphere potential as a charge-density- rather than a volume-averaged potential. In the final section we will discuss in a preliminary way a new method that we have developed for dealing with open finite systems. The essential ingredients are a charge-density-averaged muffin-tin potential and simplified perturbation calculations.


Scattered Wave Outer Sphere Solid State Phys Molecular Plane Atomic Sphere 
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Copyright information

© Plenum Press, New York 1977

Authors and Affiliations

  • Frank Herman
    • 1
  1. 1.IBM Research LaboratorySan JoseUSA

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