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Program release – September 2026<\/p>\n\n\n
![\"\"](\"https:\/\/www.adelalandecnrs.universite-paris-saclay.fr\/wp-content\/uploads\/2024\/12\/deMon2klogo.png\")
<\/a><\/figure>\n<\/div>\n\n\nWe\u2019re excited to share our RT-TDDFT\/Ehrenfest add-on for deMon2k\u2014a powerful, freely available tool designed to push the boundaries of ultrafast molecular simulations.<\/strong><\/p>\n\n\n\n This extension enables real-time propagation of electronic densities<\/strong> coupled with Ehrenfest nuclear dynamics<\/strong>, unlocking the study of attosecond-scale phenomena<\/strong> such as collision-induced ionization, ultrafast charge migration, and energy dissipation in complex systems. With QM\/MM compatibility<\/strong>, it\u2019s perfectly suited for investigating biological molecules, radiolysis-driven transformations, and light-matter interactions.<\/p>\n\n\n\n Optimized for performance, the add-on supports GPU acceleration (Magma)<\/strong> and CPU parallelization (Scalapack)<\/strong>, ensuring efficient, large-scale simulations. Features like on-the-fly atomic property analysis<\/strong>, energy decomposition<\/strong>, and seamless restart capabilities<\/strong> make it a versatile choice for researchers.<\/p>\n\n\n\n The code is available on the CNRS koda forge: https:\/\/src.koda.cnrs.fr\/adelalande\/demon2k-orsay<\/a> (Release v 6.1.1.o1)<\/p>\n\n\n\n Open Positions<\/p>\n\n\n\n No currently open positions<\/p>\n\n\n\n Fundings <\/p>\n\n\n\n We are grateful to funding agencies for continuous supports, notably the French National Agency for research<\/em> (recent projects RUBI<\/a>, BIRD, SuperET<\/a>, ELECTROPHYLL<\/a>), CNRS (Emergence@INC program), GENCI and Alliance Canada for generous computational resources. <\/p>\n\n\n\n Our research team is part of the Th\u00e9oSim group of the Institut de Chimie Physique of the Universit\u00e9 Paris Saclay and the CNRS. Please do not hesitate to contact us if you would like to spend some time in our team (internship, research visit, thesis, post-doctoral internship or other). Program release – September 2026 We\u2019re … Continue reading Welcome<\/span> <\/a><\/figure>\n\n\n\n<\/a><\/figure>\n\n\n\n<\/a><\/figure>\n\n\n\n<\/a><\/figure>\n","protected":false},"excerpt":{"rendered":"