Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

TL;DR

This paper reviews and extends computational methods within TDDFT for accurately modeling electron photoemission in nanostructures, demonstrating improved simulation of ionization processes and orbital effects.

Contribution

It introduces an extended time-dependent surface-flux method within TDDFT and compares its performance to existing approaches for electron emission calculations.

Findings

The new method accurately simulates strong-field ionization of C60 fullerene.

It provides insights into final state effects in orbital reconstruction.

The approach improves computational efficiency and accuracy.

Abstract

We review different computational methods for the calculation of photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses using time-dependent density-functional theory (TDDFT) that are suitable for the description of electron emission in compact spatial regions. We derive and extend the time-dependent surface-flux method introduced in Reference [Tao L and Scrinzi A 2012 New Journal of Physics 14 013021] within a TDDFT formalism and compare its performance to other existing methods. We illustrate the performance of the new method by simulating strong-field ionization of C$_{60}$ fullerene and discuss final state effects in the orbital reconstruction of planar organic molecules.