Theoretical approach for Electron Dynamics and Ultrafast Spectroscopy (EDUS)
Entity
UAM. Departamento de Física de la Materia Condensada; UAM. Departamento de QuímicaPublisher
American Chemical SocietyDate
2022-12-08Citation
10.1021/acs.jctc.2c00674
Journal of Chemical Theory and Computation 19 (2023): 333−348
ISSN
1549-9618 (print); 1549-9626 (online)DOI
10.1021/acs.jctc.2c00674Funded by
G.C., M.M., and A.P. acknowledge Comunidad de Madrid through TALENTO Grant Ref 2017-T1/IND-5432 and 2021- 5A/IND-20959, Grants Ref RTI2018-097355-A-I00 and ref PID2021-126560NB-I00 (MCIU/AEI/FEDER, UE), and computer resources and assistance provided by Centro de Computación Científica de la Universidad Autónoma de Madrid (FI-2021-1-0032), Instituto de Biocomputación y Física de Sistemas Complejos de la Universidad de Zaragoza (FI-2020-3-0008), and Barcelona Supercomputing Center (FI2020-1-0005, FI-2021-2-0023, FI-2021-3-0019). J.J.P., J.J.E.-P., and A.J.U.-Á . acknowledge funding from Grant No. PID2019- 109539GB-C43 (MCIU/AEI/FEDER, UE), the María de Maeztu Program for Units of Excellence in R&D (Grant No. CEX2018-000805-M), the Comunidad Autónoma de Madrid through the Nanomag COST-CM Program (Grant No. S2018/NMT-4321), and the Generalitat Valenciana through Programa Prometeo/2021/01. F.M. acknowledges the MICIN project PID2019-105458RB-I00, the “Severo Ochoa” Programme for Centres of Excellence in R&D (SEV-2016-0686), and the “María de Maeztu” Programme for Units of Excellence in R&D (CEX2018-000805-M). R.E.F.S. acknowledges support from the fellowship LCF/BQ/PR21/11840008 from “La Caixa” Foundation (ID 100010434)Project
Gobierno de España. RTI2018-097355-A-I00; Gobierno de España. PID2019-109539GB-C43Editor's Version
https://doi.org/10.1021/acs.jctc.2c00674Subjects
Física; QuímicaRights
© 2022 American Chemical SocietyAbstract
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
Files in this item
Google Scholar:Cistaro, Giovanni Consalvo
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Malakhov, Mikhail
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Esteve Paredes, Juan José
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Uría Álvarez, Alejandro José
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Silva, Rui E.F.
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Martín García, Fernando
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Palacios Burgos, Juan José
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Picón Álvarez, Antonio
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