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

TL;DR

PyStructureFactor is a Python tool that calculates the molecular structure factor in tunneling ionization rates for various molecules using quantum chemistry data, aiding strong-field physics research.

Contribution

It introduces a general, efficient Python framework for computing molecular structure factors in tunneling ionization, compatible with diverse molecular types and integrated with PySCF.

Findings

Benchmark results show good agreement with known data.

Framework is adaptable to larger molecules.

Efficient implementation facilitates practical applications.

Abstract

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 non-polar 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.