PyStructureFactor: A Python code for the molecular structure factor in tunneling ionization rates

Published: 29 August 2023| Version 1 | DOI: 10.17632/td88mhw2sg.1


Tunneling ionization is at the core of strong-field and attosecond science. In this paper, we present PyStructureFactor — a general Python code towards the calculation of the structure factor in the tunneling ionization rate of common molecules under intense laser fields. The numerical implementation is based on the well-developed weak-field asymptotic theory in the integral representation. The information of the electronic structure of the molecules is obtained via the PySCF quantum chemistry package. PyStructureFactor is a general computational framework that can be utilized to compute the molecular structure factor of various types of molecules, including polar and nonpolar diatomic molecules, degenerate molecules, and open-shell molecules. Examples are given that are benchmarked against known results with good agreements. The present PyStructureFactor is implemented in an efficient manner and is easily applicable towards larger molecules.



Molecular Physics, Computational Physics, Molecular Structure, Tunneling, Asymptotic Theory