Code for simulating nonlinear optical spectroscopies of closed and open systems

pip install ufss

(Note: ufss is only written for python 3, so you may need to run pip3 install ufss if pip points to python 2 on your machine)

Visualizing Feynman diagrams requires a TeX distribution

To try ufss without installing or downloading the repository, follow this link to see examples using the Diagram Generator:
https://colab.research.google.com/github/peterarose/ufss/blob/master/examples/DiagramGeneratorExample_Colab.ipynb

(Note: Google's Coloaboratory gives a warning message about running Jupyter notebooks not authored by Google. When prompted by the warning, select "RUN ANYWAY", and then click "YES" when it asks you if you would like to reset all runtimes)

Contains 4 separate modules:

1. Diagram Generator (DG) - tool for automatically generating all Feynman diagrams for arbitrary order nonlinear optical spectroscopies

• class DiagramGenerator in ufss/diagram_automation.py

2. Ultrafast Ultrafast (UF2) - fast algorithm for calculating individual Feynman diagrams including arbitrary pulse shapes

• for closed systems: class Wavepackets in ufss/UF2_core.py
• for open systems: class DensityMatrices in ufss/UF2_open_core.py

3. Runga-Kutta-Euler (RKE) - alternative algorithm for calculating individual Feynman diagrams including arbitrary pulse shapes

• for closed systems: to be included in this repository eventually. For a working version see https://github.com/peterarose/ultrafastultrafast
• for open systems: class RKE_DensityMatrices in ufss/RKE_open_core.py

4. Hamiltonian/Liouvillian Generator (HLG) - tool for generating vibronic Hamiltonians and (optionally) Liouvillians from simple parameter inputs

• contained in vibronic_eigenstates sub-directory

See README file in the examples subdirectory for more information. Most of the examples are jupyter notebooks.

This code depends upon the following packages:
numpy, matplotlib, pyfftw, scipy>=1, pyyaml, pyx

If you use UFSS, we request that you cite the following articles, which describe how its components work.

[1] Peter A. Rose and Jacob J. Krich, "Automatic Feynman diagram generation for nonlinear optical spectroscopies and application to fifth-order spectroscopy with pulse overlaps", J. Chem. Phys. 154, 034109 (2021)

[2] Peter A. Rose and Jacob J. Krich, "Efficient numerical method for predicting nonlinear optical spectroscopies of open systems", J. Chem. Phys. 154, 034108 (2021)