PyUNIxMD

PyUNIxMD performs nonadiabatic molecular dynamics simulations to model excited-state electron–nuclear interactions and light–matter processes.

Key Features:

• Object-Oriented Design: Implements an object-oriented architecture for modular code structure and integration with other scientific software.
• Quantum–Classical Dynamics Interface: Supports mixed quantum–classical dynamics enabling correlated electron–nuclear propagation.
• Compatibility with Quantum Chemistry Programs: Provides interfaces to commercial and noncommercial ab initio and semiempirical quantum chemistry programs.
• Nonadiabatic Molecular Dynamics Algorithms: Implements Fewest-switch surface hopping (FSSH) and its derivatives, decoherence-induced surface hopping based on exact factorization (DISH-XF), and coupled-trajectory mixed quantum–classical dynamics (CTMQC).
• Electronic-State Transition Modeling: Simulates nonadiabatic transitions between electronic states driven by nuclear motion for studies of photochemical reactions and energy transfer.

Scientific Applications:

• Material Science: Investigating light–matter interactions and excited-state dynamics in novel materials.
• Chemical Physics: Studying photoactive systems such as molecular motors and other excited-state reaction dynamics.
• Biophysics: Exploring nonadiabatic processes in biological molecules and their excited-state behavior.

Methodology:

Implements mixed quantum–classical dynamics with correlated electron–nuclear propagation and explicit implementations of FSSH (and derivatives), DISH-XF, and CTMQC, with interfaces to ab initio and semiempirical quantum chemistry programs.