Calculation of photoelectron spectra within the time-dependent configuration-interaction singles scheme

Abstract

We present an extension of the time-dependent configuration-interaction singles (TDCIS) method to the computation of the electron kinetic-energy spectrum in photoionization processes. Especially for strong and long ionizing light pulses, the detection of the photoelectron poses a computational challenge because propagating the outgoing photoelectron wave packet requires large grid sizes. Two different methods that allow for the extraction of the asymptotic photoelectron momentum are compared regarding their methodological and computational performance. The first method follows the scheme of Tong et al. [X. M. Tong, K. Hino, and N. Toshima, Phys. Rev. A 74, 031405(R) (2006)PLRAAN1050-294710.1103/PhysRevA.74.031405], where the photoelectron wave function is absorbed by a real splitting function. The second method following that presented by Tao and Scrinzi [L. Tao and A. Scrinzi, New J. Phys. 14, 013021 (2012)NJOPFM1367-263010.1088/1367-2630/14/1/013021], measures the flux of the electron wave packet through a surface at a fixed radius. With both methods the full angle- and energy-resolved photoelectron spectrum is obtained. Combined with the TDCIS scheme, it is possible to analyze the dynamics of the outgoing electron in a channel-resolved way and, additionally, to study the dynamics of the bound electrons in the parent ion. As an application, one-photon and above-threshold ionization of argon following strong XUV irradiation are studied via energy- and angle-resolved photoelectron spectra. © 2014 American Physical Society.