2026/01/01 by Mario Barbatti, Rafael S. Mattos, Baptiste Démoulin +28 · 1 voice
Physics and Astronomy · #Dynamics (music) #Electronic structure #Molecular dynamics #Motion (physics) #Quantum #Quantum chaos and dynamical systems #Quantum dynamics #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.1039/d6cp01391k
openalex publication_date 2026/01/01 · openalex created_date 2026/06/05 · openalex updated_date 2026/08/06
multiple spawning, and connects to a range of electronic-structure engines through dedicated interfaces. The platform emphasizes efficient execution for large trajectory ensembles, enabling systematic convergence analyses and uncertainty estimation. Complementary tools support automated data curation, machine-learning-assisted workflows, and reproducible FAIR-oriented reporting and sharing. Taken together, Newton-X 26 provides an open-source environment for routine MQCD applications and continued method development across multiple electronic-structure levels.