README.md

Variational augmentation of Gaussian continuum basis sets for calculating atomic higher harmonic generation spectra

Contains python scripts, ipython notebooks and data from our study on using the TDCI approach with Gaussian basis sets for simulating higher-harmonic generation (HHG).

basissets

The optimized basis sets for calculating HHG spectra in psi4 format (as .gbs files).

data

data
├── hdata
├── qprop
├── sfa
└── tdci

• All the hamiltonians are saved as .npz files in the folder hdata.
• The qprop folder contains all the data of SAE simulations using Qprop(v3.2), sfa folder contains the mathematica notebooks for SFA calculations and, the tdci folder contains all the data from TDCI simulations for H-, He and Li+ for different laser parameters.
• In the *tdprop.txt files that containe the time propagation data from TDCI simulations, the data is saved in a column-wise format with observables stored in the following order (left to right):
  • time (in fs)
  • norm $\langle\Psi(t)|\Psi(t)\rangle$
  • correlation function $\langle\Psi(t)|\Psi(0)\rangle$
  • $\langle\Psi(t)|\hat{x}|\Psi(t)\rangle$
  • $\langle\Psi(t)|\hat{y}|\Psi(t)\rangle$
  • $\langle\Psi(t)|\hat{z}|\Psi(t)\rangle$
  • $\langle\Psi(t)|\hat{H}_{0}|\Psi(t)\rangle$

scripts

All the python scripts used to optimize basissets, run TDCI simulations and analyse the data are provided here.

notebooks

The visualizations of our data from TDCI simulations as ipython notebooks.

NOTE: While necessary comments and citations have been provided where needed, please do write to us if you find something is missing somewhere.