Time-dependent convergent close coupling method for molecular ionization in laser fields

TL;DR

This paper introduces a novel time-dependent multi-configurational numerical method, TDCCC, for accurately calculating molecular ionization in laser fields by expanding the molecular wave function into ion eigenstates.

Contribution

It presents the development of the TDCCC method, combining time-dependent multi-configurational techniques with the convergent close coupling approach for molecular ionization.

Findings

Provides a new framework for molecular ionization calculations

Utilizes eigenstate expansion of molecular ions for improved accuracy

Establishes a basis for future computational studies in laser-molecule interactions

Abstract

We develop a time-dependent multi-configurational numerical technique for calculating ionization by short laser pulses of many-electron molecules. The method is based on the expansion of the wave function of a molecule into the eigenstates of the molecular ion. We classify this method as time-dependent convergent close coupling (TDCCC) because it uses the same symmetry for channel functions as the well-known convergent close coupling (CCC) method.