JohnKendrick/PDielec: Version 8.0.0

PDielec Version 8.0.0 - Powder and Single Crystal Infrared Calculations Latest

The Python package PDielec calculates the infrared and terahertz absorption characteristics of crystalline materials by post-processing the output of solid-state quantum mechanical and molecular mechanical calculations of the phonons or dielectric response of the crystalline material. For crystalline samples (thin films or thick slabs) the program uses a generalized transfer matrix approach to calculate the transmission, absorption and reflection. For powdered systems, the package calculates the internal electric field arising from different particle morphologies and calculates the resulting shift in absorption frequency and intensity arising from the coupling between a phonon and the internal field. The theory of the approach for small crystallites is published in the Journal of Computational Chemistry, DOI: 10.1002/jcc.24344 .

version 8.0.0

• Introduced various changes to handle the difference between Windows and Linux. The mainTab settings now has a compatibility mode option which can be 'Linux' or 'Windows'
• Modified the AlN test case to use Windows compatibility mode
• Added a slicing option in the single crystal case to address issues with exponential overflow
• Added frequency-dependent support matrix capability to the powder simulation
• Added complex permittivity to the support matrix
• Added incoherent light to the single-crystal simulation
• Added both partially incoherent thin film mode and incoherent thin film mode
• Included smoothing for the partially incoherent case
• Modified the handling of changing the legend in a scenario so a recalculation is not needed
• Updated the documentation to reflect the new options for incoherent light
• Added a range of units to handle crystal thickness
• Changed the complex matrices in pyGTM to clongdouble
• Modified pyGTM to improve its numerical stability
• Added the concept of slicing to the single-crystal scenario, again attempting to improve numerical stability
• Modified the reading of scripts as updates to Python seem to have changed the exec() command, now read the whole file at once.
• Added the concept of layers in the single-crystal scenarios. This allows multiple layers to be treated between the superstrate and substrate
• Added a materials library which can be used to store material properties
• The materials library can be used for powder and single-crystal calculations
• There are compatibility issues with the previous version, so some scripts may not be compatible.