First-principles modelling for time-resolved ARPES under different pump–probe 
conditions

de Giovannini, U.; Sato, S.; Hübener, H.; Rubio, A.

doi:10.1016/j.elspec.2021.147152

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First-principles modelling for time-resolved ARPES under different pump–probe conditions

MPS-Authors

/persons/resource/persons221949

de Giovannini, U.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;
IKERBASQUE, Basque Foundation for Science;
Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, Universidad del País Vasco UPV/EHU;

/persons/resource/persons222317

Sato, S.
Center for Computational Sciences, University of Tsukuba;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;

/persons/resource/persons221951

Hübener, H.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;

/persons/resource/persons22028

Rubio, A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;
Center for Computational Quantum Physics (CCQ), The Flatiron Institute;

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https://arxiv.org/abs/2112.13039
(Preprint)

https://doi.org/10.1016/j.elspec.2021.147152
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Citation

de Giovannini, U., Sato, S., Hübener, H., & Rubio, A. (2022). First-principles modelling for time-resolved ARPES under different pump–probe conditions. Journal of Electron Spectroscopy and Related Phenomena, 254: 147152. doi:10.1016/j.elspec.2021.147152.

Cite as: https://hdl.handle.net/21.11116/0000-0009-B36A-6

Abstract

First-principles methods for time-resolved angular resolved photoelectron spectroscopy play a pivotal role in providing interpretation and microscopic understanding of the complex experimental data and in exploring novel observables or observation conditions that may be achieved in future experiments. Here we describe an efficient, reliable and scalable first-principles method for tr-ARPES based on time-dependent density functional theory including propagation and surface effects usually discarded in the widely used many-body techniques based on computing the non-equilibrium spectral function and discuss its application to a variety of pump–probe conditions. We identify four conditions, depending on the length of the probe relative to the excitation in the materials on the one hand and on the overlap between pump and probe on the other hand. Within this paradigm different examples of observables of time-resolved ARPES are discussed in view of the newly developed and highly accurate time-resolved experimental spectroscopies.