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  Relativistic Real-Time Methods

Kadek, M., Konecny, L., & Repisky, M. (2024). Relativistic Real-Time Methods. In M. Yáñez, & R. J. Boyd (Eds.), Comprehensive Computational Chemistry. Elsevier. doi:10.1016/B978-0-12-821978-2.00146-X.

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 Urheber:
Kadek, M.1, 2, Autor
Konecny, L.1, 3, 4, Autor           
Repisky, M.1, 5, Autor
Affiliations:
1Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, ou_persistent22              
2Department of Physics, College of Science, Northeastern University, Boston, ou_persistent22              
3Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
4Center for Free-Electron Laser Science, ou_persistent22              
5Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, ou_persistent22              

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 Zusammenfassung: Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of these laser-driven processes, which almost inevitably involve non-linear light-matter interactions and non-equilibrium electron dynamics, is challenging and requires a common effort of theory and experiment. Real-time electronic structure methods provide the most straightforward way to simulate experiments and to gain insights into non-equilibrium electronic processes. In this Chapter, we summarize the fundamental theory underlying the relativistic particle–field interaction Hamiltonian as well as equation-of-motion for exact-state wave function in terms of the one- and two-electron reduced density matrix. Further, we discuss the relativistic real-time electron dynamics mean-field methods with an emphasis on Density-Functional Theory and Gaussian basis, starting from the four-component (Dirac) picture and continue to the two-component (Pauli) picture, where we introduce various flavours of modern exact two-component (X2C) Hamiltonians for real-time electron dynamics. We also overview several numerical techniques for real-time propagation and signal processing in quantum electron dynamics. We close this Chapter by listing selected applications of real-time electron dynamics to frequency-resolved and time-resolved spectroscopies.

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Sprache(n): eng - English
 Datum: 20232024
 Publikationsstatus: Erschienen
 Seiten: 29
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Interne Begutachtung
 Identifikatoren: arXiv: 2307.05242
DOI: 10.1016/B978-0-12-821978-2.00146-X
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Titel: Comprehensive Computational Chemistry
Genre der Quelle: Buch
 Urheber:
Yáñez, Manuel, Herausgeber
Boyd, Russell J., Herausgeber
Affiliations:
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Ort, Verlag, Ausgabe: Elsevier
Seiten: - Band / Heft: 3 Artikelnummer: - Start- / Endseite: - Identifikator: ISBN: 978-0-12-823256-9