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Physical Review Research

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Journal of Chemical Theory and Computation (1)

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Excitonic optical absorption in strained monolayer CrSBr

Maurício F. C. Martins Quintela ^1,2,*, Guilherme J. Inacio ², Miguel Sá², Giovanni Cistaro³, Alberto M. Ruiz⁴, José J. Baldoví⁴, Juan J. Palacios ^1,2,5, and Antonio Picón ^6,†

¹Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, E-28049 Madrid, Spain
²Departamento de Física de la Materia Condensada, Universidad Autónoma de Madrid, E-28049 Madrid, Spain
³Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
⁴Instituto de Ciencia Molecular, Universitat de València, E-46980 Paterna, Spain
⁵Instituto Nicolás Cabrera (INC), Universidad Autónoma de Madrid, E-28049 Madrid, Spain
⁶Instituto de Ciencia de Materiales de Madrid (ICMM-CSIC), E-28049 Madrid, Spain

^*Contact author: mfcmquintela@gmail.com
^†Contact author: antonio.picon@csic.es

Efficient Nonequilibrium Electron Dynamics from First-Principles: Leveraging Koopmans Spectral Functionals and Wannier Localization

Giovanni Cistaro, Miguel Sá, Davide Sangalli, Antonio Picón, and Nicola Colonna

Journal of Chemical Theory and Computation 22 10900 (2026)

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