The Newton-X platform for mixed quantum-classical dynamics

Area of Science:

• Computational Chemistry
• Quantum Dynamics
• Molecular Modeling

Background:

• Mixed quantum-classical dynamics (MQCD) models simulate excited-state processes in molecular systems.
• These methods treat nuclear motion classically and electronic transitions quantum mechanically.
• Existing platforms require consolidation for comprehensive analysis and method development.

Purpose of the Study:

• Introduce Newton-X 26, a next-generation platform for MQCD simulations.
• Provide a modular ecosystem for spectral generation, dynamics propagation, and data analysis.
• Facilitate routine MQCD applications and ongoing methodological advancements.

Main Methods:

• The Newton-X 26 platform supports multiple MQCD strategies: surface hopping, decoherence-corrected Ehrenfest dynamics, and ab initio multiple spawning.
• It integrates with various electronic-structure engines via dedicated interfaces.
• The platform is designed for efficient execution of large trajectory ensembles.

Main Results:

• Newton-X 26 offers a unified environment for generating spectra, initial conditions, and propagating dynamics.
• It enables systematic convergence analyses and uncertainty estimation through efficient large-scale simulations.
• Automated data curation, machine-learning workflows, and FAIR-oriented reporting are supported.

Conclusions:

• Newton-X 26 provides a robust, open-source environment for mixed quantum-classical dynamics.
• The platform facilitates both routine applications and the development of new MQCD methodologies.
• It supports reproducible research and data sharing across diverse electronic-structure calculations.