Ab initio angle- and energy-resolved photoelectron spectroscopy with 
time-dependent density-functional theory

De Giovannini, U.; Varsano, D.; Marques, M.A.L.; Appel, Heiko; Gross, E.K.U.; Rubio, Angel

doi:10.1103/PhysRevA.85.062515

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Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory

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Appel, Heiko
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

De Giovannini, U., Varsano, D., Marques, M., Appel, H., Gross, E., & Rubio, A. (2012). Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory. Physical Review A, 85(6): 062515. doi:10.1103/PhysRevA.85.062515.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0010-76DD-1

Abstract

We present a time-dependent density-functional method able to describe the photoelectron spectrum of atoms
and molecules when excited by laser pulses. This computationally feasible scheme is based on a geometrical
partitioning that efficiently gives access to photoelectron spectroscopy in time-dependent density-functional
calculations. By using a geometrical approach, we provide a simple description of momentum-resolved
photoemission including multiphoton effects. The approach is validated by comparison with results in the
literature and exact calculations. Furthermore, we present numerical photoelectron angular distributions for
randomly oriented nitrogen molecules in a short near-infrared intense laser pulse and helium-(I) angular spectra
for aligned carbon monoxide and benzene.