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First principles simulation of the collective rovibronic ground state in a cavity

Niclas Krupp ^*, Moritz Huber , Cheng Luo , and Oriol Vendrell ^†

Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, INF 229, 69120 Heidelberg, Germany

^*Contact author: niclas.krupp@pci.uni-heidelberg.de
^†Contact author: oriol.vendrell@uni-heidelberg.de

Benchmarking mixed quantum–classical molecular dynamics for electronic strong coupling

Arun Kumar Kanakati, Oriol Vendrell, and Gerrit Groenhof

The Journal of Chemical Physics 165 044112 (2026)

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