Simulate & classify transient absorption spectroscopy (TAS) spectral features for bulk semiconducting materials (Post-DFT)
PyTASER is a Python (3.9+) library and set of command-line tools for classifying spectral features in bulk materials, post-DFT. The goal of this library is to provide qualitative comparisons for experimental TAS spectra – a complex and tedious process, especially for pristine materials. The main features include:
- An interactive TAS spectrum for a pristine semiconducting material
- Isolating spectra for individual band transitions from the overall TAS spectrum for the material.
- Spectra in different conditions: temperature, carrier concentrations (analogous to pump-probe time delay)
- Identifying partial occupancies of valence and conduction bands, using the Fermi-Dirac distribution for different Quasi-Fermi levels.
- Considers both non-magnetic and magnetic materials.
- Taking DFT-calculated bandstructure and dos inputs, with primary support for the Materials Project.
The recommended way to install PyTASER is in