Scripts: Electrostatic Integrals And Slater-Koster Table Derivatives, See Dissertation, Gaussian Tight Binding Study Of Ultrafast Electron Dynamics, For Details.

Software OPEN SOURCE
Boleininger, Max;
(2017)
  • Publisher: Zenodo
  • Related identifiers: doi: 10.5281/zenodo.242307
  • Subject: zenodo | electrostatic integrals | Gaussian tight binding | Gaussian charge distribution | Uncategorized | Density functional tight binding | Slater-Koster Table | Madelung integrals

<p>I offer here four independent scripts, written and tested with mathematica version 10.</p> <p>1. klm.nb constructs the real cubic harmonics from the spherical harmonics Ylm(theta, phi) up to arbitrary order. The real cubic harmonics are further expressed in terms... View more
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