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Theoretical Approach for Electron Dynamics and Ultrafast Spectroscopy (EDUS)

[Image: see text] In this manuscript, we present a theoretical framework and its numerical implementation to simulate the out-of-equilibrium electron dynamics induced by the interaction of ultrashort laser pulses in condensed-matter systems. Our approach is based on evolving in real time the density...

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Autores principales: Cistaro, Giovanni, Malakhov, Mikhail, Esteve-Paredes, Juan José, Uría-Álvarez, Alejandro José, Silva, Rui E. F., Martín, Fernando, Palacios, Juan José, Picón, Antonio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9835834/
https://www.ncbi.nlm.nih.gov/pubmed/36480770
http://dx.doi.org/10.1021/acs.jctc.2c00674
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author Cistaro, Giovanni
Malakhov, Mikhail
Esteve-Paredes, Juan José
Uría-Álvarez, Alejandro José
Silva, Rui E. F.
Martín, Fernando
Palacios, Juan José
Picón, Antonio
author_facet Cistaro, Giovanni
Malakhov, Mikhail
Esteve-Paredes, Juan José
Uría-Álvarez, Alejandro José
Silva, Rui E. F.
Martín, Fernando
Palacios, Juan José
Picón, Antonio
author_sort Cistaro, Giovanni
collection PubMed
description [Image: see text] In this manuscript, we present a theoretical framework and its numerical implementation to simulate the out-of-equilibrium electron dynamics induced by the interaction of ultrashort laser pulses in condensed-matter systems. Our approach is based on evolving in real time the density matrix of the system in reciprocal space. It considers excitonic and nonperturbative light–matter interactions. We show some relevant examples that illustrate the efficiency and flexibility of the approach to describe realistic ultrafast spectroscopy experiments. Our approach is suitable for modeling the promising and emerging ultrafast studies at the attosecond time scale that aim at capturing the electron dynamics and the dynamical electron–electron correlations via X-ray absorption spectroscopy.
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spelling pubmed-98358342023-01-13 Theoretical Approach for Electron Dynamics and Ultrafast Spectroscopy (EDUS) Cistaro, Giovanni Malakhov, Mikhail Esteve-Paredes, Juan José Uría-Álvarez, Alejandro José Silva, Rui E. F. Martín, Fernando Palacios, Juan José Picón, Antonio J Chem Theory Comput [Image: see text] In this manuscript, we present a theoretical framework and its numerical implementation to simulate the out-of-equilibrium electron dynamics induced by the interaction of ultrashort laser pulses in condensed-matter systems. Our approach is based on evolving in real time the density matrix of the system in reciprocal space. It considers excitonic and nonperturbative light–matter interactions. We show some relevant examples that illustrate the efficiency and flexibility of the approach to describe realistic ultrafast spectroscopy experiments. Our approach is suitable for modeling the promising and emerging ultrafast studies at the attosecond time scale that aim at capturing the electron dynamics and the dynamical electron–electron correlations via X-ray absorption spectroscopy. American Chemical Society 2022-12-08 /pmc/articles/PMC9835834/ /pubmed/36480770 http://dx.doi.org/10.1021/acs.jctc.2c00674 Text en © 2022 American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Cistaro, Giovanni
Malakhov, Mikhail
Esteve-Paredes, Juan José
Uría-Álvarez, Alejandro José
Silva, Rui E. F.
Martín, Fernando
Palacios, Juan José
Picón, Antonio
Theoretical Approach for Electron Dynamics and Ultrafast Spectroscopy (EDUS)
title Theoretical Approach for Electron Dynamics and Ultrafast Spectroscopy (EDUS)
title_full Theoretical Approach for Electron Dynamics and Ultrafast Spectroscopy (EDUS)
title_fullStr Theoretical Approach for Electron Dynamics and Ultrafast Spectroscopy (EDUS)
title_full_unstemmed Theoretical Approach for Electron Dynamics and Ultrafast Spectroscopy (EDUS)
title_short Theoretical Approach for Electron Dynamics and Ultrafast Spectroscopy (EDUS)
title_sort theoretical approach for electron dynamics and ultrafast spectroscopy (edus)
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9835834/
https://www.ncbi.nlm.nih.gov/pubmed/36480770
http://dx.doi.org/10.1021/acs.jctc.2c00674
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