PySurf

PySurf implements database-accelerated quantum chemistry methods for energy-only nonadiabatic surface-hopping simulations to model electronic transitions between potential energy surfaces.

Key Features:

• Database acceleration: Leverages database acceleration techniques to improve the efficiency of quantum chemical simulations.
• Nonadiabatic surface-hopping (Landau-Zener): Implements nonadiabatic surface-hopping simulations based on the Landau-Zener algorithm.
• Energy-only surface-hopping: Provides energy-only surface-hopping simulations for modeling electronic transitions.
• Electronic transition modeling: Simulates electronic transitions between potential energy surfaces relevant to photochemical and excited-state processes.
• Framework for development: Serves as a framework for rapid prototyping and development in computational chemistry and data-science applications.
• Performance: Can achieve computational performance comparable to traditional semi-classical methods.

Scientific Applications:

• Photochemical reaction modeling: Models photochemical reactions that involve nonadiabatic electronic transitions.
• Excited-state dynamics: Investigates excited-state dynamics using surface-hopping simulations.
• Electronic transition processes: Studies molecular processes where electronic transitions between potential energy surfaces determine dynamics.
• Quantum chemical analyses with surface-hopping: Performs quantum chemical analyses that require energy-only surface-hopping approaches.

Methodology:

Nonadiabatic surface-hopping simulations based on the Landau-Zener algorithm, energy-only surface-hopping approach, and database acceleration techniques to enhance quantum chemical simulation efficiency.