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: Figshare
  • Related identifiers: doi: 10.5281/zenodo.242307
  • Subject: electrostatic integrals | zenodo | Gaussian tight binding | Gaussian charge distribution | Density functional tight binding | Uncategorized | 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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