toolbox/makeups
Introduction
The makeups code is often used to postprocess the spectral function data to compare with the XAS and UPS experiments.
The Fermi-Dirac function:
\[f_{T}(\omega) = \frac{1}{1+e^{\frac{\omega-\mu}{k_BT}}}\]
The theoretical PES:
\[A_{\text{PES}}(\omega) = A(\omega) f_{T}(\omega)\]
The theoretical PES with Gaussian broadening:
\[\tilde{A}_{\text{PES}}(\omega) = \int d\omega' \frac{1}{\sqrt{2\pi}\sigma} e^{\frac{(\omega-\omega')^2}{2\sigma^2}}A_{\text{PES}}(\omega')\]
The theoretical XAS:
\[A_{\text{XAS}}(\omega) = A(\omega)f_{T}(-\omega)\]
Usage
$ ./mupsInput:
- See the terminal prompt
- mem.dos.dat (necessary)
About the smearing parameter $\sigma$: The standard deviation smearing parameter was chosen to be in the same range as estimates of experimental resolution (which are around 0.1 for high resolution PES, and approximately 0.2 to 0.4 for XAS. A good test to decide if the broadening is correct is the comparison of the Fermi edge in theory and experiment.
About the beta parameter $\beta (\equiv 1/T)$: The beta parameter practically plays no role if one uses the Fermi function at the experimental temperature or at the temperature of the CT-QMC calculations.
Output
- ups.pes.dat
- ups.xas.dat
Comment
Now this code is interfaced with the HIBISCUS/entropy code merely. It can read the mem.dos.dat file as input data. While to interface it with the others code, such as HIBISCUS/stoch code, is straightforward. What you need to do is just to rename sac.imsum.dat to mem.dos.dat file, and then supplement the lost orbital-dependent data.