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This is the documentation for the PDielec package. Using effective medium theory, the package calculates the effect of shape and particle size on the Infrared and Terahertz absorption of small crystals embedded in a non-absorbing support.

  • Introduction
  • Installation
    • Anaconda
    • PyPi
    • GitHub - Linux
    • GitHub - Windows
    • GitHub - PDielec directory structure
    • Examples
  • Software components
    • PDGui
    • PReader
    • Vibanalysis
    • MM/QM Interfaces
    • Experimental File Format
    • The Format of the Excel Spreadsheet
  • Theory
    • Molecular approach to absorption intensity
    • Solid state approach to absorption intensity
    • Effect of particle shape on infrared absorption
    • Particle size effects
    • Mie Theory of Light scattering
    • Calculation of ATR Extinction Spectra
    • Scattering Effects due to Air Inclusions
    • Removing Baseline Artifacts from Experiment
    • Calculation of Single Crystal Optics
  • Phonon Analysis
    • Molecular Systems
    • Periodic Systems
    • Implementation
    • Isoleucine
    • BaTiO3
  • Applications
    • MgO using CASTEP
    • ZnO using VASP
    • Calcite using GULP
    • Fluoroapatite using VASP
    • L-aspartic Acid using CASTEP
    • MgO Example using Mie Scattering
    • ZnO Example using Mie Scattering
    • Fitting the ATR Spectrum of Na2(SO4)2
    • Single Crystal Study of Forsterite
  • References

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