Newton-X 26: a platform for mixed quantum–classical dynamics (MQCD)

Newton-X provides end-to-end workflows for excited-state MQCD simulations—from initial-condition generation and spectra to trajectory propagation and post-processing/archiving. Simulations are driven by on-the-fly electronic-structure calculations.

Newton-X 26 supports complementary MQCD strategies, including surface hopping, decoherence-corrected Ehrenfest dynamics, and ab initio multiple spawning, within a unified workflow.

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Why using Newton-X

• • Multiple MQCD paradigms, one workflow.
    Compare approaches without rebuilding the entire pipeline.
  • Ensemble-oriented execution.
    Designed for running many trajectories and converging observables with uncertainty estimates.
  • Reproducible analysis and data reuse.
    Tooling and guidance for consolidation, analysis, and archiving with persistent identifiers.

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